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

C21H16FNO3S — CID 95061075

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

(7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061075) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is (7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061075
• Molecular Formula: C21H16FNO3S
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.08
• IUPAC Name: (7R)-7-(3-fluorophenyl)-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]3c2cccc(F)c2)cc1
• InChI: InChI=1S/C21H16FNO3S/c1-11-5-7-12(8-6-11)17-18-19(27-20(17)21(25)26)15(10-16(24)23-18)13-3-2-4-14(22)9-13/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)/t15-/m1/s1
• InChIKey: ZJELVQZPBMPWFV-OAHLLOKOSA-N
• XLogP: 5.03
• 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	381.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061075) is (7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-(3-fluorophenyl)-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]3c2cccc(F)c2)cc1.

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

The InChIKey is ZJELVQZPBMPWFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-11-5-7-12(8-6-11)17-18-19(27-20(17)21(25)26)15(10-16(24)23-18)13-3-2-4-14(22)9-13/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)/t15-/m1/s1.

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

(7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).