methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C19H20N2O3S — CID 51982491

IUPACmethyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=C(C)CSC1=C(C#N)[C@@H](c2ccc(C)cc2)[C@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C19H20N2O3S/c1-11(2)10-25-18-14(9-20)15(13-7-5-12(3)6-8-13)16(17(22)21-18)19(23)24-4/h5-8,15-16H,1,10H2,2-4H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIKPFYZROWPMKKJ-CVEARBPZSA-N
MW356.45 g/mol
LogP3.04
Rot. Bonds5

About methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 51982491) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID51982491
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=C(C)CSC1=C(C#N)[C@@H](c2ccc(C)cc2)[C@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C19H20N2O3S/c1-11(2)10-25-18-14(9-20)15(13-7-5-12(3)6-8-13)16(17(22)21-18)19(23)24-4/h5-8,15-16H,1,10H2,2-4H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIKPFYZROWPMKKJ-CVEARBPZSA-N
XLogP3.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967
methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485962
methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 90642966
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (3S,4R)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485912
methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315464
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51982505
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315958
methyl (3R,4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1337450

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 51982491) is methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is C=C(C)CSC1=C(C#N)[C@@H](c2ccc(C)cc2)[C@H](C(=O)OC)C(=O)N1.
What is the InChIKey of methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is IKPFYZROWPMKKJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11(2)10-25-18-14(9-20)15(13-7-5-12(3)6-8-13)16(17(22)21-18)19(23)24-4/h5-8,15-16H,1,10H2,2-4H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-5-cyano-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 51982491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).