6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H18N2OS — CID 3128145

IUPAC6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H18N2OS/c1-14-7-9-16(10-8-14)17-11-19(23)22-20(18(17)12-21)24-13-15-5-3-2-4-6-15/h2-10,17H,11,13H2,1H3,(H,22,23)
InChIKeyQLPPZCUEHYLKOU-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.27
Rot. Bonds4

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

6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3128145) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3128145
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H18N2OS/c1-14-7-9-16(10-8-14)17-11-19(23)22-20(18(17)12-21)24-13-15-5-3-2-4-6-15/h2-10,17H,11,13H2,1H3,(H,22,23)
InChIKeyQLPPZCUEHYLKOU-UHFFFAOYSA-N
XLogP4.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3128145) is 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1.
What is the InChIKey of 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is QLPPZCUEHYLKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-14-7-9-16(10-8-14)17-11-19(23)22-20(18(17)12-21)24-13-15-5-3-2-4-6-15/h2-10,17H,11,13H2,1H3,(H,22,23).
What are the key properties of 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 334.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3128145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).