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

C20H15FN2O2S — CID 43812446

IUPAC6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C20H15FN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3
InChIKeyPCYASDMIAZWPFR-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.62
Rot. Bonds6

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

6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 43812446) has the molecular formula C20H15FN2O2S and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID43812446
Molecular FormulaC20H15FN2O2S
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C20H15FN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3
InChIKeyPCYASDMIAZWPFR-UHFFFAOYSA-N
XLogP4.62
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425
cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 1156778
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 1454377
2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 1143750

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 43812446) is 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is CCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1.
What is the InChIKey of 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is PCYASDMIAZWPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3.
What are the key properties of 6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 4.62, 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-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 43812446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).