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

C23H21NO3S — CID 95060986

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

(7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060986) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060986
• Molecular Formula: C23H21NO3S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.12
• IUPAC Name: (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C23H21NO3S/c1-12-4-7-15(8-5-12)19-20-21(28-22(19)23(26)27)17(11-18(25)24-20)16-9-6-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: PADMPCLVDBRHER-KRWDZBQOSA-N
• XLogP: 5.51
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060986) is (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(C)c(C)c2)cc1.

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

The InChIKey is PADMPCLVDBRHER-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-12-4-7-15(8-5-12)19-20-21(28-22(19)23(26)27)17(11-18(25)24-20)16-9-6-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H,24,25)(H,26,27)/t17-/m0/s1.

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

(7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).