1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one

C20H17FN2O2S — CID 7246374

IUPAC1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1cc(C)cc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H17FN2O2S/c1-13-9-14(2)11-17(10-13)23-8-7-22-19(20(23)25)26-12-18(24)15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3
InChIKeyQYSMOHGHKNLZRW-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.96
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one

1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one (PubChem CID 7246374) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
PubChem CID7246374
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1cc(C)cc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H17FN2O2S/c1-13-9-14(2)11-17(10-13)23-8-7-22-19(20(23)25)26-12-18(24)15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3
InChIKeyQYSMOHGHKNLZRW-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 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one (CID 7246374) is 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one is Cc1cc(C)cc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The InChIKey is QYSMOHGHKNLZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-13-9-14(2)11-17(10-13)23-8-7-22-19(20(23)25)26-12-18(24)15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-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 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 7246374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).