6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C24H24N2O4S — CID 139341838

IUPAC6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C24H24N2O4S/c1-5-31(28,29)18-9-10-21(30-23-15(2)7-6-8-16(23)3)19(14-18)20-13-17(4)22-24(27)25-11-12-26(20)22/h6-14H,5H2,1-4H3,(H,25,27)
InChIKeyTWFGBFTYEQPMSQ-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.81
Rot. Bonds5

About 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 139341838) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID139341838
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C24H24N2O4S/c1-5-31(28,29)18-9-10-21(30-23-15(2)7-6-8-16(23)3)19(14-18)20-13-17(4)22-24(27)25-11-12-26(20)22/h6-14H,5H2,1-4H3,(H,25,27)
InChIKeyTWFGBFTYEQPMSQ-UHFFFAOYSA-N
XLogP4.81
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 139341838) is 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is CCS(=O)(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cc(C)c3c(=O)[nH]ccn23)c1.
What is the InChIKey of 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is TWFGBFTYEQPMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-5-31(28,29)18-9-10-21(30-23-15(2)7-6-8-16(23)3)19(14-18)20-13-17(4)22-24(27)25-11-12-26(20)22/h6-14H,5H2,1-4H3,(H,25,27).
What are the key properties of 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 436.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dimethylphenoxy)-5-ethylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 139341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).