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

C18H17ClN2O5S — CID 2942179

IUPACmethyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C18H17ClN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-4-6-11(19)7-5-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)
InChIKeyWPFJWYRKODWEQO-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.37
Rot. Bonds6

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

methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2942179) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2942179
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Namemethyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C18H17ClN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-4-6-11(19)7-5-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)
InChIKeyWPFJWYRKODWEQO-UHFFFAOYSA-N
XLogP2.37
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-cyano-6-(methylsulfanyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 660054
ethyl 2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 2841450
propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 2855568
Allyl 4-(4-chlorophenyl)-5-cyano-6-(ethylthio)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3776559
Methyl 5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 659973
Methyl 4-(2-chlorophenyl)-5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2841174
Methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 648366
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 660745
Ethyl 5-cyano-4-(2-fluorophenyl)-6-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2909382
Ethyl 6-(butylthio)-5-cyano-4-(2-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 3239967
Methyl 4-(2-chlorophenyl)-5-cyano-6-mercapto-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 3120787
Ethyl 5-cyano-6-((4-ethoxy-2,4-dioxobutyl)thio)-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 3735597

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2942179) is methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is WPFJWYRKODWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-4-6-11(19)7-5-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2942179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).