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

C26H36N4O6S2 — CID 5098222

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

ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 5098222) has the molecular formula C26H36N4O6S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 5098222
• Molecular Formula: C26H36N4O6S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.21
• IUPAC Name: ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-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(CCC)C3)cc1
• InChI: InChI=1S/C26H36N4O6S2/c1-5-8-15-29(4)38(34,35)19-11-9-18(10-12-19)23(31)27-25-22(24(32)28-26(33)36-7-3)20-13-16-30(14-6-2)17-21(20)37-25/h9-12H,5-8,13-17H2,1-4H3,(H,27,31)(H,28,32,33)
• InChIKey: UOEICIYWNGKLJQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 5098222) is ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

The canonical SMILES for ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-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(CCC)C3)cc1.

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

The InChIKey is UOEICIYWNGKLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S2/c1-5-8-15-29(4)38(34,35)19-11-9-18(10-12-19)23(31)27-25-22(24(32)28-26(33)36-7-3)20-13-16-30(14-6-2)17-21(20)37-25/h9-12H,5-8,13-17H2,1-4H3,(H,27,31)(H,28,32,33).

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

ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 564.73 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 5098222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).