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

C25H20N2O4S — CID 16810016

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C25H20N2O4S/c28-22-14-20(17-32-25-26-12-7-13-27-25)30-16-23(22)31-24(29)15-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,16,21H,15,17H2
InChIKeyLUXYUJDKPYHNFD-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.85
Rot. Bonds8

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate (PubChem CID 16810016) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate
PubChem CID16810016
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C25H20N2O4S/c28-22-14-20(17-32-25-26-12-7-13-27-25)30-16-23(22)31-24(29)15-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,16,21H,15,17H2
InChIKeyLUXYUJDKPYHNFD-UHFFFAOYSA-N
XLogP4.85
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.85
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] 3,3-diphenylpropanoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate (CID 16810016) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate is O=C(CC(c1ccccc1)c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate?
The InChIKey is LUXYUJDKPYHNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-22-14-20(17-32-25-26-12-7-13-27-25)30-16-23(22)31-24(29)15-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,16,21H,15,17H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3,3-diphenylpropanoate has a molecular weight of 444.51 g/mol, XLogP of 4.85, 8 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] 3,3-diphenylpropanoate is sourced from PubChem (CID 16810016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).