1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one

C18H14ClFN2O2S — CID 30631331

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESCOc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1Cl
InChIInChI=1S/C18H14ClFN2O2S/c1-24-16-7-6-13(10-14(16)19)22-9-8-21-17(18(22)23)25-11-12-4-2-3-5-15(12)20/h2-10H,11H2,1H3
InChIKeyFYBRCCBBYBMTRH-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.33
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one

1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one (PubChem CID 30631331) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
PubChem CID30631331
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESCOc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1Cl
InChIInChI=1S/C18H14ClFN2O2S/c1-24-16-7-6-13(10-14(16)19)22-9-8-21-17(18(22)23)25-11-12-4-2-3-5-15(12)20/h2-10H,11H2,1H3
InChIKeyFYBRCCBBYBMTRH-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one (CID 30631331) is 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one is COc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The InChIKey is FYBRCCBBYBMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c1-24-16-7-6-13(10-14(16)19)22-9-8-21-17(18(22)23)25-11-12-4-2-3-5-15(12)20/h2-10H,11H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one has a molecular weight of 376.84 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 30631331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).