N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide

C27H31ClN2O4S — CID 142984038

About N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 142984038) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide
• PubChem CID: 142984038
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide
• SMILES: CCc1c(SCCOCC(O)c2ccc(C)cc2)n(C)cc(C(=O)NCc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C27H31ClN2O4S/c1-4-22-25(32)23(26(33)29-15-19-7-11-21(28)12-8-19)16-30(3)27(22)35-14-13-34-17-24(31)20-9-5-18(2)6-10-20/h5-12,16,24,31H,4,13-15,17H2,1-3H3,(H,29,33)
• InChIKey: DSOWVNJSTPHJTD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide (CID 142984038) is N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide is CCc1c(SCCOCC(O)c2ccc(C)cc2)n(C)cc(C(=O)NCc2ccc(Cl)cc2)c1=O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide?

The InChIKey is DSOWVNJSTPHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-4-22-25(32)23(26(33)29-15-19-7-11-21(28)12-8-19)16-30(3)27(22)35-14-13-34-17-24(31)20-9-5-18(2)6-10-20/h5-12,16,24,31H,4,13-15,17H2,1-3H3,(H,29,33).

What are the key properties of N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide?

N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-5-ethyl-6-[2-[2-hydroxy-2-(4-methylphenyl)ethoxy]ethylsulfanyl]-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 142984038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).