6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C33H43N5O5S2 — CID 4987265

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

6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4987265) has the molecular formula C33H43N5O5S2 and a molecular weight of 653.87 g/mol. Its IUPAC name is 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4987265
• Molecular Formula: C33H43N5O5S2
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.27
• IUPAC Name: 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)N(C)C)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C33H43N5O5S2/c1-22(2)18-38(19-23(3)4)45(42,43)26-14-12-25(13-15-26)30(39)34-32-29(31(40)35-33(41)36(5)6)27-16-17-37(21-28(27)44-32)20-24-10-8-7-9-11-24/h7-15,22-23H,16-21H2,1-6H3,(H,34,39)(H,35,40,41)
• InChIKey: DOGMIBXDJVOOTL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4987265) is 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

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

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

The InChIKey is DOGMIBXDJVOOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5S2/c1-22(2)18-38(19-23(3)4)45(42,43)26-14-12-25(13-15-26)30(39)34-32-29(31(40)35-33(41)36(5)6)27-16-17-37(21-28(27)44-32)20-24-10-8-7-9-11-24/h7-15,22-23H,16-21H2,1-6H3,(H,34,39)(H,35,40,41).

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

6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 653.87 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4987265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).