2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile

C20H15FN2OS — CID 43812425

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(SCC(=O)c3ccc(F)cc3)nc2cc1C
InChIInChI=1S/C20H15FN2OS/c1-12-7-15-9-16(10-22)20(23-18(15)8-13(12)2)25-11-19(24)14-3-5-17(21)6-4-14/h3-9H,11H2,1-2H3
InChIKeyFSIZCHWGUVFCMD-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.84
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile (PubChem CID 43812425) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
PubChem CID43812425
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(SCC(=O)c3ccc(F)cc3)nc2cc1C
InChIInChI=1S/C20H15FN2OS/c1-12-7-15-9-16(10-22)20(23-18(15)8-13(12)2)25-11-19(24)14-3-5-17(21)6-4-14/h3-9H,11H2,1-2H3
InChIKeyFSIZCHWGUVFCMD-UHFFFAOYSA-N
XLogP4.84
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile (CID 43812425) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile is Cc1cc2cc(C#N)c(SCC(=O)c3ccc(F)cc3)nc2cc1C.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile?
The InChIKey is FSIZCHWGUVFCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-12-7-15-9-16(10-22)20(23-18(15)8-13(12)2)25-11-19(24)14-3-5-17(21)6-4-14/h3-9H,11H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 43812425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).