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

C20H17ClN2O2S — CID 42585148

IUPAC1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(Cl)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17ClN2O2S/c1-13-3-8-17(14(2)11-13)18(24)12-26-19-20(25)23(10-9-22-19)16-6-4-15(21)5-7-16/h3-11H,12H2,1-2H3
InChIKeySJIYBSBECVLZTD-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.48
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (PubChem CID 42585148) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
PubChem CID42585148
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(Cl)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17ClN2O2S/c1-13-3-8-17(14(2)11-13)18(24)12-26-19-20(25)23(10-9-22-19)16-6-4-15(21)5-7-16/h3-11H,12H2,1-2H3
InChIKeySJIYBSBECVLZTD-UHFFFAOYSA-N
XLogP4.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 57403267
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 7386474
3,4-Dimethylphenyl 4-(4-chlorophenyl)piperazinyl ketone
CID 844707
3-((2-oxo-2-(p-tolyl)ethyl)thio)-1-(p-tolyl)pyrazin-2(1H)-one
CID 42585144
3-((2-(3-chlorophenyl)-2-oxoethyl)thio)-1-(p-tolyl)pyrazin-2(1H)-one
CID 42585157
1-(4-bromophenyl)-3-((2-(2,4-dimethylphenyl)-2-oxoethyl)thio)pyrazin-2(1H)-one
CID 42585194
1-(3,5-Dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 7246374
3-((2-(4-chlorophenyl)-2-oxoethyl)thio)-1-(4-fluorophenyl)pyrazin-2(1H)-one
CID 16824558
1-(4-Fluorophenyl)-3-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,2-dihydropyrazin-2-one
CID 16824559
1-(4-chlorophenyl)-3-((2-(4-fluorophenyl)-2-oxoethyl)thio)pyrazin-2(1H)-one
CID 16824577
3-[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl-1-(3-fluorophenyl)pyrazin-2-one
CID 20941787
1-(3-Chlorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 20941850

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (CID 42585148) is 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is Cc1ccc(C(=O)CSc2nccn(-c3ccc(Cl)cc3)c2=O)c(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The InChIKey is SJIYBSBECVLZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-13-3-8-17(14(2)11-13)18(24)12-26-19-20(25)23(10-9-22-19)16-6-4-15(21)5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one has a molecular weight of 384.89 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 42585148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).