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

C20H18N2O2S — CID 42585144

IUPAC1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C20H18N2O2S/c1-14-3-7-16(8-4-14)18(23)13-25-19-20(24)22(12-11-21-19)17-9-5-15(2)6-10-17/h3-12H,13H2,1-2H3
InChIKeyKVIZQFJURVIFGZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.82
Rot. Bonds5

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

1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (PubChem CID 42585144) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
PubChem CID42585144
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C20H18N2O2S/c1-14-3-7-16(8-4-14)18(23)13-25-19-20(24)22(12-11-21-19)17-9-5-15(2)6-10-17/h3-12H,13H2,1-2H3
InChIKeyKVIZQFJURVIFGZ-UHFFFAOYSA-N
XLogP3.82
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (CID 42585144) is 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is Cc1ccc(C(=O)CSc2nccn(-c3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The InChIKey is KVIZQFJURVIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14-3-7-16(8-4-14)18(23)13-25-19-20(24)22(12-11-21-19)17-9-5-15(2)6-10-17/h3-12H,13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one has a molecular weight of 350.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 42585144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).