2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C24H21ClN2O6S — CID 59124682

About 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59124682) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 59124682
• Molecular Formula: C24H21ClN2O6S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: COc1cccc(C(=O)N2CCc3c(sc(NC(=O)c4ccccc4Cl)c3C(=O)O)C2)c1OC
• InChI: InChI=1S/C24H21ClN2O6S/c1-32-17-9-5-7-15(20(17)33-2)23(29)27-11-10-14-18(12-27)34-22(19(14)24(30)31)26-21(28)13-6-3-4-8-16(13)25/h3-9H,10-12H2,1-2H3,(H,26,28)(H,30,31)
• InChIKey: HNWXFSDGGRBQTA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 59124682) is 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is COc1cccc(C(=O)N2CCc3c(sc(NC(=O)c4ccccc4Cl)c3C(=O)O)C2)c1OC.

What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is HNWXFSDGGRBQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-32-17-9-5-7-15(20(17)33-2)23(29)27-11-10-14-18(12-27)34-22(19(14)24(30)31)26-21(28)13-6-3-4-8-16(13)25/h3-9H,10-12H2,1-2H3,(H,26,28)(H,30,31).

What are the key properties of 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorobenzoyl)amino]-6-(2,3-dimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59124682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).