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

C25H36N4O4S2 — CID 4097335

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

2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4097335) has the molecular formula C25H36N4O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4097335
• Molecular Formula: C25H36N4O4S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C25H36N4O4S2/c1-6-8-14-29(7-2)35(32,33)19-11-9-18(10-12-19)23(30)27-25-22(24(31)26-5)20-13-15-28(17(3)4)16-21(20)34-25/h9-12,17H,6-8,13-16H2,1-5H3,(H,26,31)(H,27,30)
• InChIKey: CHTZUAINEUIYIF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4097335) is 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

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

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

The InChIKey is CHTZUAINEUIYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S2/c1-6-8-14-29(7-2)35(32,33)19-11-9-18(10-12-19)23(30)27-25-22(24(31)26-5)20-13-15-28(17(3)4)16-21(20)34-25/h9-12,17H,6-8,13-16H2,1-5H3,(H,26,31)(H,27,30).

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

2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).