1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one

C19H15FN2O3S — CID 18579407

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2ccc(F)cc2)nccn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15FN2O3S/c20-14-3-1-13(2-4-14)12-26-18-19(23)22(8-7-21-18)15-5-6-16-17(11-15)25-10-9-24-16/h1-8,11H,9-10,12H2
InChIKeyZLUGKJDOBFAFDF-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.44
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one (PubChem CID 18579407) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
PubChem CID18579407
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
SMILESO=c1c(SCc2ccc(F)cc2)nccn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15FN2O3S/c20-14-3-1-13(2-4-14)12-26-18-19(23)22(8-7-21-18)15-5-6-16-17(11-15)25-10-9-24-16/h1-8,11H,9-10,12H2
InChIKeyZLUGKJDOBFAFDF-UHFFFAOYSA-N
XLogP3.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one (CID 18579407) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one is O=c1c(SCc2ccc(F)cc2)nccn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one?
The InChIKey is ZLUGKJDOBFAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c20-14-3-1-13(2-4-14)12-26-18-19(23)22(8-7-21-18)15-5-6-16-17(11-15)25-10-9-24-16/h1-8,11H,9-10,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one has a molecular weight of 370.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one is sourced from PubChem (CID 18579407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).