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

C33H34N4O6S2 — CID 4688110

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

methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4688110) has the molecular formula C33H34N4O6S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4688110
• Molecular Formula: C33H34N4O6S2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.19
• IUPAC Name: methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C33H34N4O6S2/c1-3-37(21-24-12-8-5-9-13-24)45(41,42)26-16-14-25(15-17-26)30(38)34-32-29(31(39)35-33(40)43-2)27-18-19-36(22-28(27)44-32)20-23-10-6-4-7-11-23/h4-17H,3,18-22H2,1-2H3,(H,34,38)(H,35,39,40)
• InChIKey: DNTUADMZDRTVJO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4688110) is methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

The canonical SMILES for methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is DNTUADMZDRTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6S2/c1-3-37(21-24-12-8-5-9-13-24)45(41,42)26-16-14-25(15-17-26)30(38)34-32-29(31(39)35-33(40)43-2)27-18-19-36(22-28(27)44-32)20-23-10-6-4-7-11-23/h4-17H,3,18-22H2,1-2H3,(H,34,38)(H,35,39,40).

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

methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 646.79 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4688110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).