methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C23H19Cl2N3O4S — CID 3753408

About methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3753408) has the molecular formula C23H19Cl2N3O4S and a molecular weight of 504.40 g/mol. Its IUPAC name is methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 3753408
• Molecular Formula: C23H19Cl2N3O4S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.05
• IUPAC Name: methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)C1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccccc1Cl
• InChI: InChI=1S/C23H19Cl2N3O4S/c1-12-15(24)8-5-9-17(12)27-18(29)11-33-22-14(10-26)19(13-6-3-4-7-16(13)25)20(21(30)28-22)23(31)32-2/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: UDHBEMMWYHNWMS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3753408) is methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccccc1Cl.

What is the InChIKey of methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is UDHBEMMWYHNWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4S/c1-12-15(24)8-5-9-17(12)27-18(29)11-33-22-14(10-26)19(13-6-3-4-7-16(13)25)20(21(30)28-22)23(31)32-2/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30).

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

methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3753408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).