[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate

C17H10F2N2O4S — CID 7217924

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1c(F)cccc1F
InChIInChI=1S/C17H10F2N2O4S/c18-11-3-1-4-12(19)15(11)16(23)25-14-8-24-10(7-13(14)22)9-26-17-20-5-2-6-21-17/h1-8H,9H2
InChIKeyHESWYJULXLXNSE-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.22
Rot. Bonds5

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate (PubChem CID 7217924) has the molecular formula C17H10F2N2O4S and a molecular weight of 376.34 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate
PubChem CID7217924
Molecular FormulaC17H10F2N2O4S
Molecular Weight376.34 g/mol
Exact Mass376.03
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1c(F)cccc1F
InChIInChI=1S/C17H10F2N2O4S/c18-11-3-1-4-12(19)15(11)16(23)25-14-8-24-10(7-13(14)22)9-26-17-20-5-2-6-21-17/h1-8H,9H2
InChIKeyHESWYJULXLXNSE-UHFFFAOYSA-N
XLogP3.22
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate (CID 7217924) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1c(F)cccc1F.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate?
The InChIKey is HESWYJULXLXNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O4S/c18-11-3-1-4-12(19)15(11)16(23)25-14-8-24-10(7-13(14)22)9-26-17-20-5-2-6-21-17/h1-8H,9H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate has a molecular weight of 376.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2,6-difluorobenzoate is sourced from PubChem (CID 7217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).