methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

C23H19ClN2O5S — CID 4287400

About methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 4287400) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 4287400
• Molecular Formula: C23H19ClN2O5S
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.07
• IUPAC Name: methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)C1C(=O)NC(SCC(=O)OCc2ccccc2)=C(C#N)C1c1ccccc1Cl
• InChI: InChI=1S/C23H19ClN2O5S/c1-30-23(29)20-19(15-9-5-6-10-17(15)24)16(11-25)22(26-21(20)28)32-13-18(27)31-12-14-7-3-2-4-8-14/h2-10,19-20H,12-13H2,1H3,(H,26,28)
• InChIKey: XFMWXNHUWUIANS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 4287400) is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC(=O)OCc2ccccc2)=C(C#N)C1c1ccccc1Cl.

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

The InChIKey is XFMWXNHUWUIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-30-23(29)20-19(15-9-5-6-10-17(15)24)16(11-25)22(26-21(20)28)32-13-18(27)31-12-14-7-3-2-4-8-14/h2-10,19-20H,12-13H2,1H3,(H,26,28).

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

methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 4287400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).