4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C16H15ClN2OS — CID 647183

IUPAC4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C16H15ClN2OS/c1-10(2)9-21-16-13(8-18)12(7-15(20)19-16)11-5-3-4-6-14(11)17/h3-6,12H,1,7,9H2,2H3,(H,19,20)
InChIKeyYRHOURFJUOSMPW-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.99
Rot. Bonds4

About 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 647183) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID647183
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C16H15ClN2OS/c1-10(2)9-21-16-13(8-18)12(7-15(20)19-16)11-5-3-4-6-14(11)17/h3-6,12H,1,7,9H2,2H3,(H,19,20)
InChIKeyYRHOURFJUOSMPW-UHFFFAOYSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 647183) is 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1.
What is the InChIKey of 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is YRHOURFJUOSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10(2)9-21-16-13(8-18)12(7-15(20)19-16)11-5-3-4-6-14(11)17/h3-6,12H,1,7,9H2,2H3,(H,19,20).
What are the key properties of 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 318.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 647183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).