6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C21H18N2O2S — CID 3207581

IUPAC6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCc1ccc2nc(SCC(=O)c3ccc(OC)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-3-14-4-9-19-16(10-14)11-17(12-22)21(23-19)26-13-20(24)15-5-7-18(25-2)8-6-15/h4-11H,3,13H2,1-2H3
InChIKeyJYYYHJIRRPKFRM-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.65
Rot. Bonds6

About 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 3207581) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID3207581
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCc1ccc2nc(SCC(=O)c3ccc(OC)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-3-14-4-9-19-16(10-14)11-17(12-22)21(23-19)26-13-20(24)15-5-7-18(25-2)8-6-15/h4-11H,3,13H2,1-2H3
InChIKeyJYYYHJIRRPKFRM-UHFFFAOYSA-N
XLogP4.65
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 1433864
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 3207581) is 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is CCc1ccc2nc(SCC(=O)c3ccc(OC)cc3)c(C#N)cc2c1.
What is the InChIKey of 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is JYYYHJIRRPKFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-3-14-4-9-19-16(10-14)11-17(12-22)21(23-19)26-13-20(24)15-5-7-18(25-2)8-6-15/h4-11H,3,13H2,1-2H3.
What are the key properties of 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 3207581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).