2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile

C19H13FN2O2S — CID 1450455

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C19H13FN2O2S/c1-24-16-6-7-17-13(9-16)8-14(10-21)19(22-17)25-11-18(23)12-2-4-15(20)5-3-12/h2-9H,11H2,1H3
InChIKeyYPHIUKJNCSLMKB-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.23
Rot. Bonds5

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile (PubChem CID 1450455) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
PubChem CID1450455
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C19H13FN2O2S/c1-24-16-6-7-17-13(9-16)8-14(10-21)19(22-17)25-11-18(23)12-2-4-15(20)5-3-12/h2-9H,11H2,1H3
InChIKeyYPHIUKJNCSLMKB-UHFFFAOYSA-N
XLogP4.23
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.23
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-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile (CID 1450455) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile is COc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
The InChIKey is YPHIUKJNCSLMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c1-24-16-6-7-17-13(9-16)8-14(10-21)19(22-17)25-11-18(23)12-2-4-15(20)5-3-12/h2-9H,11H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 4.23, 5 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-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 1450455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).