6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C21H18N2O2S — CID 1207114

IUPAC6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(C)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-3-25-18-8-9-19-16(11-18)10-17(12-22)21(23-19)26-13-20(24)15-6-4-14(2)5-7-15/h4-11H,3,13H2,1-2H3
InChIKeyNTQNYZQILXBCEZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.79
Rot. Bonds6

About 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 1207114) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID1207114
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(C)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-3-25-18-8-9-19-16(11-18)10-17(12-22)21(23-19)26-13-20(24)15-6-4-14(2)5-7-15/h4-11H,3,13H2,1-2H3
InChIKeyNTQNYZQILXBCEZ-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-6-methylquinoline-3-carbonitrile
CID 865645
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 1156778
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 865636

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 1207114) is 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is CCOc1ccc2nc(SCC(=O)c3ccc(C)cc3)c(C#N)cc2c1.
What is the InChIKey of 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is NTQNYZQILXBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-3-25-18-8-9-19-16(11-18)10-17(12-22)21(23-19)26-13-20(24)15-6-4-14(2)5-7-15/h4-11H,3,13H2,1-2H3.
What are the key properties of 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).