6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C27H29N5O6S2 — CID 4583360

About 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4583360) has the molecular formula C27H29N5O6S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4583360
• Molecular Formula: C27H29N5O6S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.16
• IUPAC Name: 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C27H29N5O6S2/c1-3-32(15-18-7-5-4-6-8-18)40(37,38)20-11-9-19(10-12-20)24(34)29-26-23(25(35)30-27(28)36)21-13-14-31(17(2)33)16-22(21)39-26/h4-12H,3,13-16H2,1-2H3,(H,29,34)(H3,28,30,35,36)
• InChIKey: AJHQOVTXDYCEDH-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4583360) is 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCN(C(C)=O)C3)cc1.

What is the InChIKey of 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is AJHQOVTXDYCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S2/c1-3-32(15-18-7-5-4-6-8-18)40(37,38)20-11-9-19(10-12-20)24(34)29-26-23(25(35)30-27(28)36)21-13-14-31(17(2)33)16-22(21)39-26/h4-12H,3,13-16H2,1-2H3,(H,29,34)(H3,28,30,35,36).

What are the key properties of 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4583360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).