3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one

C22H22N2O2S — CID 46337659

IUPAC3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one
SMILESCc1cccc(-n2ccnc(SC(C)C(=O)c3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C22H22N2O2S/c1-14-6-5-7-19(12-14)24-11-10-23-21(22(24)26)27-17(4)20(25)18-9-8-15(2)16(3)13-18/h5-13,17H,1-4H3
InChIKeySEYPEESBJDKLOP-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.52
Rot. Bonds5

About 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one

3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one (PubChem CID 46337659) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one
PubChem CID46337659
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one
SMILESCc1cccc(-n2ccnc(SC(C)C(=O)c3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C22H22N2O2S/c1-14-6-5-7-19(12-14)24-11-10-23-21(22(24)26)27-17(4)20(25)18-9-8-15(2)16(3)13-18/h5-13,17H,1-4H3
InChIKeySEYPEESBJDKLOP-UHFFFAOYSA-N
XLogP4.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one
CID 92873122
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804644
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
N-(3-methoxyphenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721436
N-(3-chlorophenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721442
7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806159
N-(4-ethylphenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941761
3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 95054279
N-tert-butyl-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 51236327
7-(4-bromophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806267
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 51236326

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one (CID 46337659) is 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one is Cc1cccc(-n2ccnc(SC(C)C(=O)c3ccc(C)c(C)c3)c2=O)c1.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one?
The InChIKey is SEYPEESBJDKLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14-6-5-7-19(12-14)24-11-10-23-21(22(24)26)27-17(4)20(25)18-9-8-15(2)16(3)13-18/h5-13,17H,1-4H3.
What are the key properties of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one?
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one has a molecular weight of 378.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 46337659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).