3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one

C20H17FN2O2S — CID 42585151

IUPAC3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1
InChIInChI=1S/C20H17FN2O2S/c1-13-6-7-17(14(2)10-13)18(24)12-26-19-20(25)23(9-8-22-19)16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3
InChIKeyYGLRJDLFLKOTOE-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.96
Rot. Bonds5

About 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one (PubChem CID 42585151) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one
PubChem CID42585151
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1
InChIInChI=1S/C20H17FN2O2S/c1-13-6-7-17(14(2)10-13)18(24)12-26-19-20(25)23(9-8-22-19)16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3
InChIKeyYGLRJDLFLKOTOE-UHFFFAOYSA-N
XLogP3.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one (CID 42585151) is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one is Cc1ccc(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one?
The InChIKey is YGLRJDLFLKOTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-13-6-7-17(14(2)10-13)18(24)12-26-19-20(25)23(9-8-22-19)16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one?
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one has a molecular weight of 368.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one is sourced from PubChem (CID 42585151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).