2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

C18H22N2OS — CID 659280

IUPAC6-hexylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCCCSC1=C(C(CC(=O)N1)C2=CC=CC=C2)C#N
InChIInChI=1S/C18H22N2OS/c1-2-3-4-8-11-22-18-16(13-19)15(12-17(21)20-18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-12H2,1H3,(H,20,21)
InChIKeyIUMRBMNVLDIGOM-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.90
Rot. Bonds7

About 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile (PubChem CID 659280) has the molecular formula C18H22N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 6-hexylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
PubChem CID659280
Molecular FormulaC18H22N2OS
Molecular Weight314.40 g/mol
Exact Mass314.15
IUPAC Name6-hexylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCCCSC1=C(C(CC(=O)N1)C2=CC=CC=C2)C#N
InChIInChI=1S/C18H22N2OS/c1-2-3-4-8-11-22-18-16(13-19)15(12-17(21)20-18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-12H2,1H3,(H,20,21)
InChIKeyIUMRBMNVLDIGOM-UHFFFAOYSA-N
XLogP3.90
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity457

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(5-(2-methylbenzyl)-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 16682515
2-(Allylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 649266
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
(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-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The IUPAC name of 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile (CID 659280) is 6-hexylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The canonical SMILES for 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile is CCCCCCSC1=C(C(CC(=O)N1)C2=CC=CC=C2)C#N.
What is the InChIKey of 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The InChIKey is IUMRBMNVLDIGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-3-4-8-11-22-18-16(13-19)15(12-17(21)20-18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-12H2,1H3,(H,20,21).
What are the key properties of 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile?
2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile has a molecular weight of 314.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile is sourced from PubChem (CID 659280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).