2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C19H18N2OS — CID 720466

IUPAC2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1
InChIInChI=1S/C19H18N2OS/c1-19(2)9-16-15(17(22)10-19)8-14(11-20)18(21-16)23-12-13-6-4-3-5-7-13/h3-8H,9-10,12H2,1-2H3
InChIKeyWCUNNKNYJUBPJN-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.40
Rot. Bonds3

About 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 720466) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID720466
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1
InChIInChI=1S/C19H18N2OS/c1-19(2)9-16-15(17(22)10-19)8-14(11-20)18(21-16)23-12-13-6-4-3-5-7-13/h3-8H,9-10,12H2,1-2H3
InChIKeyWCUNNKNYJUBPJN-UHFFFAOYSA-N
XLogP4.40
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 983945
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 2241259
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
Methyl [(3-cyano-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)thio]acetate
CID 2941982

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 720466) is 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1.
What is the InChIKey of 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is WCUNNKNYJUBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-19(2)9-16-15(17(22)10-19)8-14(11-20)18(21-16)23-12-13-6-4-3-5-7-13/h3-8H,9-10,12H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 322.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).