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

C16H15FN2O3S — CID 2909382

IUPACethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C16H15FN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20)
InChIKeyMHZNQBRIUOEGKY-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.32
Rot. Bonds4

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

ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2909382) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2909382
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Nameethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C16H15FN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20)
InChIKeyMHZNQBRIUOEGKY-UHFFFAOYSA-N
XLogP2.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
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 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
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941239
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
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
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
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
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 (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2909382) is ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F.
What is the InChIKey of ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is MHZNQBRIUOEGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2909382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).