6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C32H41N5O5S2 — CID 5053460

About 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5053460) has the molecular formula C32H41N5O5S2 and a molecular weight of 639.84 g/mol. Its IUPAC name is 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 5053460
• Molecular Formula: C32H41N5O5S2
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.25
• IUPAC Name: 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)NC)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C32H41N5O5S2/c1-4-6-18-37(19-7-5-2)44(41,42)25-15-13-24(14-16-25)29(38)34-31-28(30(39)35-32(40)33-3)26-17-20-36(22-27(26)43-31)21-23-11-9-8-10-12-23/h8-16H,4-7,17-22H2,1-3H3,(H,34,38)(H2,33,35,39,40)
• InChIKey: PSZNRIBXPIZKFJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5053460) is 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)NC)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is PSZNRIBXPIZKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5S2/c1-4-6-18-37(19-7-5-2)44(41,42)25-15-13-24(14-16-25)29(38)34-31-28(30(39)35-32(40)33-3)26-17-20-36(22-27(26)43-31)21-23-11-9-8-10-12-23/h8-16H,4-7,17-22H2,1-3H3,(H,34,38)(H2,33,35,39,40).

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

6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5053460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).