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

C23H29N5O6S2 — CID 4608254

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

6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4608254) has the molecular formula C23H29N5O6S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4608254
• Molecular Formula: C23H29N5O6S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.16
• IUPAC Name: 6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C23H29N5O6S2/c1-4-5-11-27(3)36(33,34)16-8-6-15(7-9-16)20(30)25-22-19(21(31)26-23(24)32)17-10-12-28(14(2)29)13-18(17)35-22/h6-9H,4-5,10-13H2,1-3H3,(H,25,30)(H3,24,26,31,32)
• InChIKey: VJYQOYWFJVXAQN-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4608254) is 6-acetyl-2-[[4-[butyl(methyl)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-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCCN(C)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-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is VJYQOYWFJVXAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6S2/c1-4-5-11-27(3)36(33,34)16-8-6-15(7-9-16)20(30)25-22-19(21(31)26-23(24)32)17-10-12-28(14(2)29)13-18(17)35-22/h6-9H,4-5,10-13H2,1-3H3,(H,25,30)(H3,24,26,31,32).

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

6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 2.13, 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-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4608254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).