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

C15H13FN2O3S — CID 3239236

IUPACmethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C15H13FN2O3S/c1-21-15(20)12-11(8-5-3-4-6-10(8)16)9(7-17)14(22-2)18-13(12)19/h3-6,11-12H,1-2H3,(H,18,19)
InChIKeyFHUHCQZJHOMTBM-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.93
Rot. Bonds3

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

methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3239236) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3239236
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Namemethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C15H13FN2O3S/c1-21-15(20)12-11(8-5-3-4-6-10(8)16)9(7-17)14(22-2)18-13(12)19/h3-6,11-12H,1-2H3,(H,18,19)
InChIKeyFHUHCQZJHOMTBM-UHFFFAOYSA-N
XLogP1.93
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
methyl (3R,4S)-4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1108623
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
ethyl (3S,4S)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050742
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118
ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941032
ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050748
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
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941239

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3239236) is methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F.
What is the InChIKey of methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is FHUHCQZJHOMTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-21-15(20)12-11(8-5-3-4-6-10(8)16)9(7-17)14(22-2)18-13(12)19/h3-6,11-12H,1-2H3,(H,18,19).
What are the key properties of methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3239236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).