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[ CAS No. 1003-04-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1003-04-9
Chemical Structure| 1003-04-9
Structure of 1003-04-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1003-04-9 ]

CAS No. :1003-04-9 MDL No. :MFCD00005412
Formula : C4H6OS Boiling Point : -
Linear Structure Formula :- InChI Key :DSXFPRKPFJRPIB-UHFFFAOYSA-N
M.W : 102.15 Pubchem ID :61252
Synonyms :
Chemical Name :Dihydrothiophen-3(2H)-one

Calculated chemistry of [ 1003-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.02
TPSA : 42.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.74
Solubility : 18.4 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 13.2 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 12.5 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 1003-04-9 ]

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

Application In Synthesis of [ 1003-04-9 ]

* 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 [ 1003-04-9 ]

[ 1003-04-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2689-69-2 ]
  • [ 1003-04-9 ]
  • 2
  • [ 1003-04-9 ]
  • [ 1065181-58-9 ]
  • [ 1065181-97-6 ]
YieldReaction ConditionsOperation in experiment
47% Intermediate 25:Ethyl 5-bromo-3-(tetrahydro-3-thienyl)-1H-indole-7-carboxylate.Dihydro-3(2H)-thiophenone (0.381 g, 3.73mmol) was dissolved in dichloromethane (50ml) in an oven dried flask containing 3A molecular sieves and stirred under Argon at O0C. TMS-OTf (0.826g, 3.73mmol, 0.67 ml.) was added slowly to the mixture over 10 min. Ethyl 5-bromo-1 /-/-indole-7-carboxylate (1 g, 3.73mmol) was dissolved in DCM (6 ml.) and added to the reaction via syringe pump over 2 hours, after which it was stirred for 30 min at 0 0C. Triethylsilane (0.651 g, 0.89ml, 5.59mmol) was then added all at once and the reaction was stirred at room temperature for 18 hours. The reaction was then quenched with a saturated sodium bicarbonate solution (35 ml.) and extracted with DCM (2 x 50 ml_). The combined organics were washed with water (2 x 100 ml_), brine, dried with MgSO4, and concentrated. The crude compound was purified on Combiflash silica column with 10% EA/Hexane to give 0.62Og (47%) of the title compound. LCMS m/z =355 (M+H), RT = 1.34 min.
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