methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C25H19ClN2O3S — CID 1121501

About methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1121501) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 1121501
• Molecular Formula: C25H19ClN2O3S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.08
• IUPAC Name: methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)[C@@H]1C(=O)NC(SCc2cccc3ccccc23)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C25H19ClN2O3S/c1-31-25(30)22-21(18-11-4-5-12-20(18)26)19(13-27)24(28-23(22)29)32-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,21-22H,14H2,1H3,(H,28,29)/t21-,22-/m0/s1
• InChIKey: YNXNPKLFUGMYLD-VXKWHMMOSA-N
• XLogP: 5.16
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1121501) is methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCc2cccc3ccccc23)=C(C#N)[C@@H]1c1ccccc1Cl.

What is the InChIKey of methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is YNXNPKLFUGMYLD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c1-31-25(30)22-21(18-11-4-5-12-20(18)26)19(13-27)24(28-23(22)29)32-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,21-22H,14H2,1H3,(H,28,29)/t21-,22-/m0/s1.

What are the key properties of methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 462.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1121501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).