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

C26H35N5O6S2 — CID 4098966

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

6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4098966) has the molecular formula C26H35N5O6S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4098966
• Molecular Formula: C26H35N5O6S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.20
• IUPAC Name: 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)N(C)C)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C26H35N5O6S2/c1-6-8-14-31(7-2)39(36,37)19-11-9-18(10-12-19)23(33)27-25-22(24(34)28-26(35)29(4)5)20-13-15-30(17(3)32)16-21(20)38-25/h9-12H,6-8,13-16H2,1-5H3,(H,27,33)(H,28,34,35)
• InChIKey: JZSOXDCYMBKSTH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4098966) is 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

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

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

The InChIKey is JZSOXDCYMBKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S2/c1-6-8-14-31(7-2)39(36,37)19-11-9-18(10-12-19)23(33)27-25-22(24(34)28-26(35)29(4)5)20-13-15-30(17(3)32)16-21(20)38-25/h9-12H,6-8,13-16H2,1-5H3,(H,27,33)(H,28,34,35).

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

6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4098966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).