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

C18H11N3O4S — CID 46905029

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H11N3O4S/c19-9-12-2-4-13(5-3-12)17(23)25-16-10-24-14(8-15(16)22)11-26-18-20-6-1-7-21-18/h1-8,10H,11H2
InChIKeyOYKOAVOVSIXRCI-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.81
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate (PubChem CID 46905029) has the molecular formula C18H11N3O4S and a molecular weight of 365.37 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate
PubChem CID46905029
Molecular FormulaC18H11N3O4S
Molecular Weight365.37 g/mol
Exact Mass365.05
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H11N3O4S/c19-9-12-2-4-13(5-3-12)17(23)25-16-10-24-14(8-15(16)22)11-26-18-20-6-1-7-21-18/h1-8,10H,11H2
InChIKeyOYKOAVOVSIXRCI-UHFFFAOYSA-N
XLogP2.81
TPSA106.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate (CID 46905029) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate?
The InChIKey is OYKOAVOVSIXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4S/c19-9-12-2-4-13(5-3-12)17(23)25-16-10-24-14(8-15(16)22)11-26-18-20-6-1-7-21-18/h1-8,10H,11H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate has a molecular weight of 365.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-cyanobenzoate is sourced from PubChem (CID 46905029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).