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

C17H11FN2O4S — CID 7217912

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyYNUFOGDPXFIWLJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.08
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate (PubChem CID 7217912) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate
PubChem CID7217912
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyYNUFOGDPXFIWLJ-UHFFFAOYSA-N
XLogP3.08
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate (CID 7217912) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(F)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate?
The InChIKey is YNUFOGDPXFIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-fluorobenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.08, 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] 4-fluorobenzoate is sourced from PubChem (CID 7217912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).