![CAS 1147350-75-1 (2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147350-75-1.gif)
CAS RN: 1147350-75-1
(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1147350-75-1
- Purity/Analytical Methods: >99.0%
1147350-75-1 / methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
2-Oxo Clopidogrel (Mixture of Isomers) | ( inverted exclamation markA)-2-Oxo clopidogrel | Methyl 2-(2-chlorophenyl)-2-(2-oxo-2,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5(4H)-yl)acetate
Basic Information
CAS
1147350-75-1
Multi CAS
Yes
Molecular Formula
C16H16ClNO3S
Molecular Weight
337.800000
Exact Mass
337.053942
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
InChI
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1
InChIKey
JBSAZVIMJUOBNB-WUJWULDRSA-N
Synonyms
2-Oxo Clopidogrel (Mixture of Isomers)
( inverted exclamation markA)-2-Oxo clopidogrel
Methyl 2-(2-chlorophenyl)-2-(2-oxo-2,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5(4H)-yl)acetate
methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate
methyl 2-(2-chlorophenyl)-2-{2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-5-yl}acetate
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
86.87
TPSA
46.61
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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