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

C20H17BrN2O2S — CID 42585194

IUPAC1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17BrN2O2S/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
InChIKeyPQNQQDWSPPFDPK-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.59
Rot. Bonds5

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

1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (PubChem CID 42585194) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
PubChem CID42585194
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one
SMILESCc1ccc(C(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17BrN2O2S/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
InChIKeyPQNQQDWSPPFDPK-UHFFFAOYSA-N
XLogP4.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one (CID 42585194) is 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is Cc1ccc(C(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
The InChIKey is PQNQQDWSPPFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/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-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one?
1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one has a molecular weight of 429.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 42585194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).