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

C32H36N6O4S2 — CID 43951645

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

6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951645) has the molecular formula C32H36N6O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951645
• Molecular Formula: C32H36N6O4S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.22
• IUPAC Name: 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H36N6O4S2/c1-3-37(4-2)32(40)29-27-16-21-36(22-24-10-6-5-7-11-24)23-28(27)43-31(29)35-30(39)25-12-14-26(15-13-25)44(41,42)38(19-8-17-33)20-9-18-34/h5-7,10-15H,3-4,8-9,16,19-23H2,1-2H3,(H,35,39)
• InChIKey: YVDOAGNHGJZKNV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 137.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951645) is 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN(CC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is YVDOAGNHGJZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S2/c1-3-37(4-2)32(40)29-27-16-21-36(22-24-10-6-5-7-11-24)23-28(27)43-31(29)35-30(39)25-12-14-26(15-13-25)44(41,42)38(19-8-17-33)20-9-18-34/h5-7,10-15H,3-4,8-9,16,19-23H2,1-2H3,(H,35,39).

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

6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).