1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one

C23H26ClFN2O3S — CID 143814764

IUPAC1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
SMILESCC(C)(O)COC1=CC=C(n2ccnc(SCCc3ccc(F)cc3)c2=O)CC1(C)Cl
InChIInChI=1S/C23H26ClFN2O3S/c1-22(2,29)15-30-19-9-8-18(14-23(19,3)24)27-12-11-26-20(21(27)28)31-13-10-16-4-6-17(25)7-5-16/h4-9,11-12,29H,10,13-15H2,1-3H3
InChIKeyWDCMTNXPJKUILB-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.63
Rot. Bonds8

About 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one

1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one (PubChem CID 143814764) has the molecular formula C23H26ClFN2O3S and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
PubChem CID143814764
Molecular FormulaC23H26ClFN2O3S
Molecular Weight464.99 g/mol
Exact Mass464.13
IUPAC Name1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
SMILESCC(C)(O)COC1=CC=C(n2ccnc(SCCc3ccc(F)cc3)c2=O)CC1(C)Cl
InChIInChI=1S/C23H26ClFN2O3S/c1-22(2,29)15-30-19-9-8-18(14-23(19,3)24)27-12-11-26-20(21(27)28)31-13-10-16-4-6-17(25)7-5-16/h4-9,11-12,29H,10,13-15H2,1-3H3
InChIKeyWDCMTNXPJKUILB-UHFFFAOYSA-N
XLogP4.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
CID 58092419
1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
CID 53236733
1-[3-fluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
CID 53236734
3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
CID 16824560
3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one
CID 53236735
3-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazin-2-one
CID 46337638
1-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386613
1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
CID 143814809
1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one
CID 160523131
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18579453
3-[(3-fluorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)pyrazin-2-one
CID 18579495
1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 7386474

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one (CID 143814764) is 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one is CC(C)(O)COC1=CC=C(n2ccnc(SCCc3ccc(F)cc3)c2=O)CC1(C)Cl.
What is the InChIKey of 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
The InChIKey is WDCMTNXPJKUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3S/c1-22(2,29)15-30-19-9-8-18(14-23(19,3)24)27-12-11-26-20(21(27)28)31-13-10-16-4-6-17(25)7-5-16/h4-9,11-12,29H,10,13-15H2,1-3H3.
What are the key properties of 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one?
1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one has a molecular weight of 464.99 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 143814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).