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

C30H36N4O6S2 — CID 5050756

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

ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 5050756) has the molecular formula C30H36N4O6S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 5050756
• Molecular Formula: C30H36N4O6S2
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.21
• IUPAC Name: ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OCC)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C30H36N4O6S2/c1-4-6-17-33(3)42(38,39)23-14-12-22(13-15-23)27(35)31-29-26(28(36)32-30(37)40-5-2)24-16-18-34(20-25(24)41-29)19-21-10-8-7-9-11-21/h7-15H,4-6,16-20H2,1-3H3,(H,31,35)(H,32,36,37)
• InChIKey: LCGZKRYGDQDVBU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 5050756) is ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

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

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

The InChIKey is LCGZKRYGDQDVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6S2/c1-4-6-17-33(3)42(38,39)23-14-12-22(13-15-23)27(35)31-29-26(28(36)32-30(37)40-5-2)24-16-18-34(20-25(24)41-29)19-21-10-8-7-9-11-21/h7-15H,4-6,16-20H2,1-3H3,(H,31,35)(H,32,36,37).

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

ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-benzyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 5050756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).