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

C16H12ClN3O3S — CID 2960657

IUPACmethyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCC#N)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C16H12ClN3O3S/c1-23-16(22)13-12(9-4-2-3-5-11(9)17)10(8-19)15(20-14(13)21)24-7-6-18/h2-5,12-13H,7H2,1H3,(H,20,21)
InChIKeyZNVJXTUBJWBTGU-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.33
Rot. Bonds4

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

methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2960657) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2960657
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Namemethyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCC#N)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C16H12ClN3O3S/c1-23-16(22)13-12(9-4-2-3-5-11(9)17)10(8-19)15(20-14(13)21)24-7-6-18/h2-5,12-13H,7H2,1H3,(H,20,21)
InChIKeyZNVJXTUBJWBTGU-UHFFFAOYSA-N
XLogP2.33
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 8023868
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 (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)-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2960657) is methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC#N)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ZNVJXTUBJWBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-23-16(22)13-12(9-4-2-3-5-11(9)17)10(8-19)15(20-14(13)21)24-7-6-18/h2-5,12-13H,7H2,1H3,(H,20,21).
What are the key properties of methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 361.81 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2960657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).