ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C33H35N3O5S2 — CID 5224997

About ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5224997) has the molecular formula C33H35N3O5S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 5224997
• Molecular Formula: C33H35N3O5S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.20
• IUPAC Name: ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C33H35N3O5S2/c1-3-36(22-25-13-9-6-10-14-25)43(39,40)27-17-15-26(16-18-27)31(37)34-32-30(33(38)41-4-2)28-19-20-35(23-29(28)42-32)21-24-11-7-5-8-12-24/h5-18H,3-4,19-23H2,1-2H3,(H,34,37)
• InChIKey: ATLTVENQITXUCY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5224997) is ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is ATLTVENQITXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S2/c1-3-36(22-25-13-9-6-10-14-25)43(39,40)27-17-15-26(16-18-27)31(37)34-32-30(33(38)41-4-2)28-19-20-35(23-29(28)42-32)21-24-11-7-5-8-12-24/h5-18H,3-4,19-23H2,1-2H3,(H,34,37).

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

ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5224997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).