methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C24H20ClN3O6S — CID 126319836

About methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126319836) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126319836
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1
• InChI: InChI=1S/C24H20ClN3O6S/c1-33-23(31)14-9-7-13(8-10-14)19-15(11-26)22(28-21(30)20(19)24(32)34-2)35-12-18(29)27-17-6-4-3-5-16(17)25/h3-10,19-20H,12H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1
• InChIKey: QOYVDUJPXBOCIX-UXHICEINSA-N
• XLogP: 3.24
• TPSA: 134.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126319836) is methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1.

What is the InChIKey of methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is QOYVDUJPXBOCIX-UXHICEINSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-33-23(31)14-9-7-13(8-10-14)19-15(11-26)22(28-21(30)20(19)24(32)34-2)35-12-18(29)27-17-6-4-3-5-16(17)25/h3-10,19-20H,12H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1.

What are the key properties of methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 513.96 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126319836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).