methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

C16H16ClNO3S — CID 56848893

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1
InChIInChI=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
InChIKeyJBSAZVIMJUOBNB-WUJWULDRSA-N
MW337.83 g/mol
LogP2.83
Rot. Bonds3

About methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 56848893) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
PubChem CID56848893
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1
InChIInChI=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
InChIKeyJBSAZVIMJUOBNB-WUJWULDRSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate with MolForge

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Related Compounds

Clopidogrel
CID 60606
Clopidogrel Bisulfate
CID 115366
(RS)-Clopidogrel
CID 2806
(+-)-Clopidogrel bisulfate
CID 16757820
Clopidogrel Hydrochloride
CID 9798860
2-(1-(1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-sulfanyl-3-piperidinylidene) acetic acid
CID 10066813
Clopidogrel hydrobromide
CID 11304210
(R)-Clopidogrel
CID 667556
2-(1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-mercaptopiperidin-3-ylidene)acetic acid
CID 118753131
Plavix
CID 24883467
methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate
CID 13748464
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-mercaptopiperidin-3-ylidene)acetic acid
CID 71712269

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (CID 56848893) is methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is JBSAZVIMJUOBNB-WUJWULDRSA-N. The full InChI is 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.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 337.83 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 56848893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).