1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one

C17H11F3N2OS — CID 7386641

IUPAC1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2ccccc2F)nccn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F3N2OS/c18-13-4-2-1-3-11(13)10-24-16-17(23)22(8-7-21-16)12-5-6-14(19)15(20)9-12/h1-9H,10H2
InChIKeyNWQRTNPXNLAKIQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.94
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one

1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one (PubChem CID 7386641) has the molecular formula C17H11F3N2OS and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
PubChem CID7386641
Molecular FormulaC17H11F3N2OS
Molecular Weight348.35 g/mol
Exact Mass348.05
IUPAC Name1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2ccccc2F)nccn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F3N2OS/c18-13-4-2-1-3-11(13)10-24-16-17(23)22(8-7-21-16)12-5-6-14(19)15(20)9-12/h1-9H,10H2
InChIKeyNWQRTNPXNLAKIQ-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one (CID 7386641) is 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one is O=c1c(SCc2ccccc2F)nccn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The InChIKey is NWQRTNPXNLAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2OS/c18-13-4-2-1-3-11(13)10-24-16-17(23)22(8-7-21-16)12-5-6-14(19)15(20)9-12/h1-9H,10H2.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one?
1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one has a molecular weight of 348.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 7386641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).