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

C26H34N4O7S2 — CID 4250637

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

ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4250637) has the molecular formula C26H34N4O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4250637
• Molecular Formula: C26H34N4O7S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.19
• IUPAC Name: ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OCC)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C26H34N4O7S2/c1-5-8-14-30(6-2)39(35,36)19-11-9-18(10-12-19)23(32)27-25-22(24(33)28-26(34)37-7-3)20-13-15-29(17(4)31)16-21(20)38-25/h9-12H,5-8,13-16H2,1-4H3,(H,27,32)(H,28,33,34)
• InChIKey: ZKMOOJDOFRTMEX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4250637) is ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

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

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

The InChIKey is ZKMOOJDOFRTMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S2/c1-5-8-14-30(6-2)39(35,36)19-11-9-18(10-12-19)23(32)27-25-22(24(33)28-26(34)37-7-3)20-13-15-29(17(4)31)16-21(20)38-25/h9-12H,5-8,13-16H2,1-4H3,(H,27,32)(H,28,33,34).

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

ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 578.71 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-acetyl-2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4250637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).