1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one

C24H27FN2O2S — CID 58092419

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(SCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H27FN2O2S/c1-17-15-20(9-10-21(17)29-16-24(2,3)4)27-13-12-26-22(23(27)28)30-14-11-18-5-7-19(25)8-6-18/h5-10,12-13,15H,11,14,16H2,1-4H3
InChIKeyFBSRAEFFDBRBJI-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.44
Rot. Bonds7

About 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one (PubChem CID 58092419) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
PubChem CID58092419
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(SCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H27FN2O2S/c1-17-15-20(9-10-21(17)29-16-24(2,3)4)27-13-12-26-22(23(27)28)30-14-11-18-5-7-19(25)8-6-18/h5-10,12-13,15H,11,14,16H2,1-4H3
InChIKeyFBSRAEFFDBRBJI-UHFFFAOYSA-N
XLogP5.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one (CID 58092419) is 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one is Cc1cc(-n2ccnc(SCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The InChIKey is FBSRAEFFDBRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-17-15-20(9-10-21(17)29-16-24(2,3)4)27-13-12-26-22(23(27)28)30-14-11-18-5-7-19(25)8-6-18/h5-10,12-13,15H,11,14,16H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one has a molecular weight of 426.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 58092419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).