6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C25H20N2O5S2 — CID 59124773

About 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59124773) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 59124773
• Molecular Formula: C25H20N2O5S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.08
• IUPAC Name: 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCN(C(=O)c2cc4ccccc4s2)C3)c1
• InChI: InChI=1S/C25H20N2O5S2/c1-32-16-7-4-6-15(11-16)22(28)26-23-21(25(30)31)17-9-10-27(13-20(17)34-23)24(29)19-12-14-5-2-3-8-18(14)33-19/h2-8,11-12H,9-10,13H2,1H3,(H,26,28)(H,30,31)
• InChIKey: CHZBOCBUTWZJBJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 59124773) is 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCN(C(=O)c2cc4ccccc4s2)C3)c1.

What is the InChIKey of 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is CHZBOCBUTWZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-32-16-7-4-6-15(11-16)22(28)26-23-21(25(30)31)17-9-10-27(13-20(17)34-23)24(29)19-12-14-5-2-3-8-18(14)33-19/h2-8,11-12H,9-10,13H2,1H3,(H,26,28)(H,30,31).

What are the key properties of 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzothiophene-2-carbonyl)-2-[(3-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59124773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).