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[ CAS No. 147200-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 147200-03-1
Chemical Structure| 147200-03-1
Structure of 147200-03-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 147200-03-1 ]

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Product Details of [ 147200-03-1 ]

CAS No. :147200-03-1 MDL No. :MFCD12407171
Formula : C10H14N2O5S3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MQRCTNZVQVRCRD-XNCJUZBTSA-N
M.W : 338.42 Pubchem ID :10449801
Synonyms :

Calculated chemistry of [ 147200-03-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.49
TPSA : 168.4 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.34
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 0.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.79
Solubility : 5.53 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -2.86
Solubility : 0.468 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.81 mg/ml ; 0.00536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.13

Safety of [ 147200-03-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 147200-03-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 147200-03-1 ]

[ 147200-03-1 ] Synthesis Path-Downstream   1~8

  • 1
  • cis-(6S)-4-hydroxy-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide [ No CAS ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
YieldReaction ConditionsOperation in experiment
Methanesulfonic acid (26.0 g, 270.5 mmol) was added dropwise to a suspension of cis-(6S)- 4-hydroxy-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno [2,3 -b]thiopyran-2-sulfonamide (23.0 g, 77.34 mmol) in acetonitrile (29.3 g) at 20 C under nitrogen atmosphere in 20 minutes.The mixture was then diluted with acetonitrile (7.4 g) and heated to 87 C. After 15 hours under reflux, the temperature was lowered to 30 C, and after 3 hours to 10 C. Demineralised water (60.1 g) was added to the mixture at 10 C in 30 minutes. The pH was then adjusted to 7.3 with ammonium hydroxide (16.0 g, 30 % aqueous solution). The temperature was brought to 40 C and the mixture was stirred at this temperature for 30 mm.Demineralised water (60.0 g) was added to the mixture at 40 C in 1 hour. The slurry was then stirred for 30 mm at 40 C and then cooled at 7C for a further 2 hours. The solid was filtered and washed with demineralised water (17.2 g, in 2 portions) and with isopropanol (17.2 g in 2 portions), then dried to give trans-(6S)-4-acetylamino-5,6-dihydro-6-methyl-7,7- dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide (20.6 g, titre cis + trans 91.1 %, de 58 %).Trans diastereoisomer: 1H NMR: H (ppm) (400 MHz, DMSO) 8.6 (1H, m, NH), 8.0 (2H,bs, SO2NH2), 7.4 (1H, s, CH), 5.2 (1H, m, CH), 3.9 (1H, m, CH), 2.45 (1H, m, CH2), 2.30(1H, m, CH2), 1.9 (3H, s, COCH3), 1.37 (3H, s, J= 7 Hz, CH3).
  • 2
  • [ 147086-79-1 ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
  • 3
  • [ 1083006-59-0 ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
  • 4
  • [ 1383784-43-7 ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
  • 5
  • [ 154716-03-7 ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
  • 6
  • cis-(6S)-4-hydroxy-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide [ No CAS ]
  • [ 75-05-8 ]
  • [ 147200-03-1 ]
  • [ 147128-79-8 ]
YieldReaction ConditionsOperation in experiment
Example 8 trans-(6S)-4-acetylammino-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide Compound of formula (VI) Methanesulfonic acid (26.0 g, 270.5 mmol) was added dropwise to a suspension of cis-(6S)-4-hydroxy-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide (23.0 g, 77.34 mmol) in acetonitrile (29.3 g) at 20 C. under nitrogen atmosphere in 20 minutes. The mixture was then diluted with acetonitrile (7.4 g) and heated to 87 C. After 15 hours under reflux, the temperature was lowered to 30 C., and after 3 hours to 10 C. Demineralised water (60.1 g) was added to the mixture at 10 C. in 30 minutes. The pH was then adjusted to 7.3 with ammonium hydroxide (16.0 g, 30% aqueous solution). The temperature was brought to 40 C. and the mixture was stirred at this temperature for 30 min. Demineralised water (60.0 g) was added to the mixture at 40 C. in 1 hour. The slurry was then stirred for 30 min at 40 C. and then cooled at 7 C. for a further 2 hours. The solid was filtered and washed with demineralised water (17.2 g, in 2 portions) and with isopropanol (17.2 g in 2 portions), then dried to give trans-(6S)-4-acetylamino-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide (20.6 g, titre cis+trans 91.1%, de 58%). Trans diastereoisomer: 1H NMR: deltaH (ppm) (400 MHz, DMSO) 8.6 (1H, m, NH), 8.0 (2H, bs, SO2NH2), 7.4 (1H, s, CH), 5.2 (1H, m, CH), 3.9 (1H, m, CH), 2.45 (1H, m, CH2), 2.30 (1H, m, CH2), 1.9 (3H, s, COCH3), 1.37 (3H, s, J=7 Hz, CH3).
  • 7
  • [ 147200-03-1 ]
  • [ 130693-82-2 ]
  • 8
  • [ 147200-03-1 ]
  • [ 110-16-7 ]
  • 5,6-dihydro-(S)-4-(ethylamino)-(S)-6-methyl-4H-thieno<2,3-b>thiopyran-2-sulfonamide 7,7-dioxide maleate salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
4.4 g Example 9 Synthesis of trans-(6S)-4-ethylamino-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide maleate salt Compound of formula (VII) and (VIII) Borane THF (176.9 g, 1M solution in THF) was added dropwise to a suspension of <strong>[147200-03-1]trans-(6S)-4-acetylamino-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide</strong> (20.0 g, 59.1 mmol) in THF (36.7 g) at 38 C. under nitrogen atmosphere in 7 hours. The mixture was left under stirring at 38 C. for 10 hours and was then transferred to a solution of diluted hydrochloric acid at 60 C. The quench suspension was diluted with THF (19.5 g) and stirred under reflux for 1.5 hours. The mixture was then cooled, purified and diluted with THF (41.5 g) and demineralised water (18.7 g). The mixture was concentrated up to a volume of 100 mL, the pH adjusted to 7.5, and lastly the mixture was diluted with ethyl acetate (200.8 g). The aqueous phase was separated and counter-extracted with ethyl acetate (22.7 g). The combined organic phases were washed with demineralised water (17.5 g) and then concentrated under vacuum to a volume of approximately 30 mL. The mixture was then diluted with ethyl acetate (142.6 g) and concentrated to a volume of approximately 30 mL. 1/3 of the solution was subjected to a change of solvent with acetone (102.2 g) by distilling repeatedly up to 10 g of residues. The residue was diluted with acetone (16.0 g), and maleic acid (6.6 g, 20% solution in acetone) was added to the mixture at 40 C. After the addition process, the temperature was brought to 20 C., the solid was filtered and washed with acetone (8.2 g, in 2 portions), then dried to give trans-(6S)-4-ethylamino-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide maleate salt (4.4 g, titre trans+cis 88.3%, de 99.6%, ee 99.9%). 1H NMR: deltaH (ppm) (400 MHz, DMSO) 8.2 (2H, bs, SO2NH2), 7.8 (1H, s, CH), 6.05 (2H, CH=CH), 4.6 (1H, bs, CH), 4.0 (1H, m, CH), 3.2 (1H, m, ? AB, NH-CH2), 3.0 (1H, m, ? AB, NH-CH2), 2.7-2.5 (2H, m, CH2), 1.4 (3H, d, J=7 Hz, CH3), 1.2 (3H, m, CH3).
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