methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C16H15ClN2O3S — CID 8023868

IUPACmethyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCC#N)=C(C)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c1-9-12(10-5-3-4-6-11(10)17)13(16(21)22-2)14(20)19-15(9)23-8-7-18/h3-6,12-13H,8H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyCBBSZHUXAPHVQK-OLZOCXBDSA-N
MW350.83 g/mol
LogP2.83
Rot. Bonds4

About methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 8023868) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID8023868
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCC#N)=C(C)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c1-9-12(10-5-3-4-6-11(10)17)13(16(21)22-2)14(20)19-15(9)23-8-7-18/h3-6,12-13H,8H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyCBBSZHUXAPHVQK-OLZOCXBDSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.83
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 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960657
methyl (3R,4S)-4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1108623
methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1121501
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
methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4287400
methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3753408
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
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,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51471451
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 8023868) is methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC#N)=C(C)[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is CBBSZHUXAPHVQK-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-9-12(10-5-3-4-6-11(10)17)13(16(21)22-2)14(20)19-15(9)23-8-7-18/h3-6,12-13H,8H2,1-2H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 8023868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).