(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C20H13Cl2NO3S — CID 95060942

About (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060942) has the molecular formula C20H13Cl2NO3S and a molecular weight of 418.30 g/mol. Its IUPAC name is (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060942
• Molecular Formula: C20H13Cl2NO3S
• Molecular Weight: 418.30 g/mol
• Exact Mass: 417.00
• IUPAC Name: (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: O=C1C[C@@H](c2ccc(Cl)cc2)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1
• InChI: InChI=1S/C20H13Cl2NO3S/c21-12-5-1-10(2-6-12)14-9-15(24)23-17-16(11-3-7-13(22)8-4-11)19(20(25)26)27-18(14)17/h1-8,14H,9H2,(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: PXWVBKRRNJKHEH-AWEZNQCLSA-N
• XLogP: 5.89
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.30
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060942) is (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

What is the SMILES notation for (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1C[C@@H](c2ccc(Cl)cc2)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2N1.

What is the InChIKey of (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The InChIKey is PXWVBKRRNJKHEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H13Cl2NO3S/c21-12-5-1-10(2-6-12)14-9-15(24)23-17-16(11-3-7-13(22)8-4-11)19(20(25)26)27-18(14)17/h1-8,14H,9H2,(H,23,24)(H,25,26)/t14-/m0/s1.

What are the key properties of (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 418.30 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).