1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one

C18H11ClF2N2O2S — CID 7386474

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESO=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H11ClF2N2O2S/c19-14-9-13(5-6-15(14)21)23-8-7-22-17(18(23)25)26-10-16(24)11-1-3-12(20)4-2-11/h1-9H,10H2
InChIKeySXKNZBFXCFQTLM-UHFFFAOYSA-N
MW392.81 g/mol
LogP4.14
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one

1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one (PubChem CID 7386474) has the molecular formula C18H11ClF2N2O2S and a molecular weight of 392.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
PubChem CID7386474
Molecular FormulaC18H11ClF2N2O2S
Molecular Weight392.81 g/mol
Exact Mass392.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESO=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H11ClF2N2O2S/c19-14-9-13(5-6-15(14)21)23-8-7-22-17(18(23)25)26-10-16(24)11-1-3-12(20)4-2-11/h1-9H,10H2
InChIKeySXKNZBFXCFQTLM-UHFFFAOYSA-N
XLogP4.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one (CID 7386474) is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one is O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The InChIKey is SXKNZBFXCFQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O2S/c19-14-9-13(5-6-15(14)21)23-8-7-22-17(18(23)25)26-10-16(24)11-1-3-12(20)4-2-11/h1-9H,10H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one has a molecular weight of 392.81 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 7386474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).