N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide

C27H31N3O4S2 — CID 4311405

About N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide

N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide (PubChem CID 4311405) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 4311405
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2)CC(C)C)cc1
• InChI: InChI=1S/C27H31N3O4S2/c1-19(2)17-29(36(33,34)23-11-9-22(10-12-23)28-20(3)31)18-26(32)30-15-13-25-24(14-16-35-25)27(30)21-7-5-4-6-8-21/h4-12,14,16,19,27H,13,15,17-18H2,1-3H3,(H,28,31)
• InChIKey: YUDMLKXDKRVYBG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide (CID 4311405) is N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2)CC(C)C)cc1.

What is the InChIKey of N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide?

The InChIKey is YUDMLKXDKRVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-19(2)17-29(36(33,34)23-11-9-22(10-12-23)28-20(3)31)18-26(32)30-15-13-25-24(14-16-35-25)27(30)21-7-5-4-6-8-21/h4-12,14,16,19,27H,13,15,17-18H2,1-3H3,(H,28,31).

What are the key properties of N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide?

N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4311405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).