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

C22H18ClNO5S — CID 95060872

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

(7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060872) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95060872
• Molecular Formula: C22H18ClNO5S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.06
• IUPAC Name: (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c1OC
• InChI: InChI=1S/C22H18ClNO5S/c1-28-15-5-3-4-13(19(15)29-2)14-10-16(25)24-18-17(11-6-8-12(23)9-7-11)21(22(26)27)30-20(14)18/h3-9,14H,10H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1
• InChIKey: JANMELHBHMIZSH-AWEZNQCLSA-N
• XLogP: 5.26
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060872) is (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c1OC.

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

The InChIKey is JANMELHBHMIZSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-28-15-5-3-4-13(19(15)29-2)14-10-16(25)24-18-17(11-6-8-12(23)9-7-11)21(22(26)27)30-20(14)18/h3-9,14H,10H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1.

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

(7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 443.91 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).