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

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

methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3313512) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	3313512
Molecular Formula	C19H19ClN2O5S
Molecular Weight	422.89 g/mol
Exact Mass	422.07
IUPAC Name	methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)C1C(=O)NC(SCC(=O)OC(C)C)=C(C#N)C1c1ccccc1Cl
InChI	InChI=1S/C19H19ClN2O5S/c1-10(2)27-14(23)9-28-18-12(8-21)15(11-6-4-5-7-13(11)20)16(17(24)22-18)19(25)26-3/h4-7,10,15-16H,9H2,1-3H3,(H,22,24)
InChIKey	KESXFSYIOYCBMA-UHFFFAOYSA-N
XLogP	2.76
TPSA	105.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.89
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3313512) is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)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-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

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

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

The InChIKey is KESXFSYIOYCBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-10(2)27-14(23)9-28-18-12(8-21)15(11-6-4-5-7-13(11)20)16(17(24)22-18)19(25)26-3/h4-7,10,15-16H,9H2,1-3H3,(H,22,24).

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

methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 2.76, 6 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-propan-2-yloxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3313512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).