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

C34H40N6O4S2 — CID 43951672

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

6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951672) has the molecular formula C34H40N6O4S2 and a molecular weight of 660.87 g/mol. Its IUPAC name is 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-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-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951672
• Molecular Formula: C34H40N6O4S2
• Molecular Weight: 660.87 g/mol
• Exact Mass: 660.26
• IUPAC Name: 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C34H40N6O4S2/c1-3-19-39(20-4-2)34(42)31-29-16-23-38(24-26-10-6-5-7-11-26)25-30(29)45-33(31)37-32(41)27-12-14-28(15-13-27)46(43,44)40(21-8-17-35)22-9-18-36/h5-7,10-15H,3-4,8-9,16,19-25H2,1-2H3,(H,37,41)
• InChIKey: KVABKCMRJHFIKY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 137.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.87
LogP ≤ 5	5.64
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-dipropyl-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-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951672) is 6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-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-dipropyl-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-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCN(CCC)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-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is KVABKCMRJHFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4S2/c1-3-19-39(20-4-2)34(42)31-29-16-23-38(24-26-10-6-5-7-11-26)25-30(29)45-33(31)37-32(41)27-12-14-28(15-13-27)46(43,44)40(21-8-17-35)22-9-18-36/h5-7,10-15H,3-4,8-9,16,19-25H2,1-2H3,(H,37,41).

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

6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 660.87 g/mol, XLogP of 5.64, 15 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-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).