4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H18N2OS — CID 2952151

IUPAC4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H18N2OS/c1-11-6-8-12(9-7-11)16-13(10-19)18(22-2)20-14-4-3-5-15(21)17(14)16/h6-9,16,20H,3-5H2,1-2H3
InChIKeyPVZPWCWIMKDEEN-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.79
Rot. Bonds2

About 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 2952151) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID2952151
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H18N2OS/c1-11-6-8-12(9-7-11)16-13(10-19)18(22-2)20-14-4-3-5-15(21)17(14)16/h6-9,16,20H,3-5H2,1-2H3
InChIKeyPVZPWCWIMKDEEN-UHFFFAOYSA-N
XLogP3.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 2952151) is 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is PVZPWCWIMKDEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-6-8-12(9-7-11)16-13(10-19)18(22-2)20-14-4-3-5-15(21)17(14)16/h6-9,16,20H,3-5H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 310.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 2952151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).