2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C15H14N2OS — CID 649266

IUPAC2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIInChI=1S/C15H14N2OS/c1-2-8-19-15-13(10-16)12(9-14(18)17-15)11-6-4-3-5-7-11/h2-7,12H,1,8-9H2,(H,17,18)
InChIKeyZQMMDNKNXIHOKE-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.94
Rot. Bonds4

About 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 649266) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID649266
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIInChI=1S/C15H14N2OS/c1-2-8-19-15-13(10-16)12(9-14(18)17-15)11-6-4-3-5-7-11/h2-7,12H,1,8-9H2,(H,17,18)
InChIKeyZQMMDNKNXIHOKE-UHFFFAOYSA-N
XLogP2.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5-(2-methylbenzyl)-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 16682515
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
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
CID 2854935
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
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120826

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 649266) is 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2ccccc2)CC(=O)N1.
What is the InChIKey of 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ZQMMDNKNXIHOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-2-8-19-15-13(10-16)12(9-14(18)17-15)11-6-4-3-5-7-11/h2-7,12H,1,8-9H2,(H,17,18).
What are the key properties of 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-phenyl-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 649266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).