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

C17H18N2O3S — CID 746239

IUPACmethyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCSC1=C(C#N)[C@H](c2ccccc2C)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-4-23-16-12(9-18)13(11-8-6-5-7-10(11)2)14(15(20)19-16)17(21)22-3/h5-8,13-14H,4H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyORWUFEPZRFMXEQ-UONOGXRCSA-N
MW330.41 g/mol
LogP2.49
Rot. Bonds4

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

methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 746239) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID746239
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCSC1=C(C#N)[C@H](c2ccccc2C)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-4-23-16-12(9-18)13(11-8-6-5-7-10(11)2)14(15(20)19-16)17(21)22-3/h5-8,13-14H,4H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyORWUFEPZRFMXEQ-UONOGXRCSA-N
XLogP2.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1037738
methyl (3R,4S)-4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1108623
methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960657
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814
methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1121441
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
ethyl (3S,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 41033867
ethyl (3R,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 40937620
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 746239) is methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCSC1=C(C#N)[C@H](c2ccccc2C)[C@@H](C(=O)OC)C(=O)N1.
What is the InChIKey of methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ORWUFEPZRFMXEQ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-23-16-12(9-18)13(11-8-6-5-7-10(11)2)14(15(20)19-16)17(21)22-3/h5-8,13-14H,4H2,1-3H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 746239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).