2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

C18H13FN2O2S — CID 23614203

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)c1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C18H13FN2O2S/c19-13-6-4-11(5-7-13)17(23)10-24-18-12(9-20)8-14-15(21-18)2-1-3-16(14)22/h4-8H,1-3,10H2
InChIKeyLZTGIIYCYSMCES-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.59
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (PubChem CID 23614203) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
PubChem CID23614203
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)c1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C18H13FN2O2S/c19-13-6-4-11(5-7-13)17(23)10-24-18-12(9-20)8-14-15(21-18)2-1-3-16(14)22/h4-8H,1-3,10H2
InChIKeyLZTGIIYCYSMCES-UHFFFAOYSA-N
XLogP3.59
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (CID 23614203) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)c1ccc(F)cc1)CCCC2=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The InChIKey is LZTGIIYCYSMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c19-13-6-4-11(5-7-13)17(23)10-24-18-12(9-20)8-14-15(21-18)2-1-3-16(14)22/h4-8H,1-3,10H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is sourced from PubChem (CID 23614203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).