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

C22H19NO3S — CID 95060778

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

(7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060778) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060778
• Molecular Formula: C22H19NO3S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.11
• IUPAC Name: (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1
• InChI: InChI=1S/C22H19NO3S/c1-12-8-9-13(2)15(10-12)16-11-17(24)23-19-18(14-6-4-3-5-7-14)21(22(25)26)27-20(16)19/h3-10,16H,11H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
• InChIKey: LPFCSCYKHDDESY-INIZCTEOSA-N
• XLogP: 5.20
• 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	377.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060778) is (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1.

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

The InChIKey is LPFCSCYKHDDESY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-12-8-9-13(2)15(10-12)16-11-17(24)23-19-18(14-6-4-3-5-7-14)21(22(25)26)27-20(16)19/h3-10,16H,11H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.

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

(7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 377.47 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).