6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile

C14H12N2OS — CID 865643

IUPAC6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C14H12N2OS/c1-9-3-4-13-11(5-9)6-12(7-15)14(16-13)18-8-10(2)17/h3-6H,8H2,1-2H3
InChIKeyDNJZPWHIZPBIRF-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.10
Rot. Bonds3

About 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile

6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile (PubChem CID 865643) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
PubChem CID865643
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C14H12N2OS/c1-9-3-4-13-11(5-9)6-12(7-15)14(16-13)18-8-10(2)17/h3-6H,8H2,1-2H3
InChIKeyDNJZPWHIZPBIRF-UHFFFAOYSA-N
XLogP3.10
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 865636
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3207500
N-butan-2-yl-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 3207501
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 865629
N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542
6-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 865633
N-(5-chloro-2-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1207078
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 3207512
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1105343
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The IUPAC name of 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile (CID 865643) is 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile is CC(=O)CSc1nc2ccc(C)cc2cc1C#N.
What is the InChIKey of 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
The InChIKey is DNJZPWHIZPBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-3-4-13-11(5-9)6-12(7-15)14(16-13)18-8-10(2)17/h3-6H,8H2,1-2H3.
What are the key properties of 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile?
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile is sourced from PubChem (CID 865643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).