6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C14H13FN2OS — CID 3120831

IUPAC6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1
InChIInChI=1S/C14H13FN2OS/c1-2-19-14-12(8-16)11(7-13(18)17-14)9-3-5-10(15)6-4-9/h3-6,11H,2,7H2,1H3,(H,17,18)
InChIKeyFKBHMIPYYQILMV-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.92
Rot. Bonds3

About 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3120831) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3120831
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1
InChIInChI=1S/C14H13FN2OS/c1-2-19-14-12(8-16)11(7-13(18)17-14)9-3-5-10(15)6-4-9/h3-6,11H,2,7H2,1H3,(H,17,18)
InChIKeyFKBHMIPYYQILMV-UHFFFAOYSA-N
XLogP2.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-(5-(4-fluorobenzyl)-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 6054547
2-(Allylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 649266
6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3516533
4-(2-Methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 646885
4-(2-Chlorophenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 647183
2-Allylsulfanyl-6-oxo-4-o-tolyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 651895
7-(Benzylsulfanyl)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 655206
2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 659280
(E)-2-(5-benzyl-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 661462
2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2941399
4-(3-Bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2941606
4-(3-Bromophenyl)-2-(methylthio)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2998983

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3120831) is 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1.
What is the InChIKey of 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is FKBHMIPYYQILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-2-19-14-12(8-16)11(7-13(18)17-14)9-3-5-10(15)6-4-9/h3-6,11H,2,7H2,1H3,(H,17,18).
What are the key properties of 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3120831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).