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

C17H12N2O4S — CID 7217852

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c20-14-9-13(11-24-17-18-7-4-8-19-17)22-10-15(14)23-16(21)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyVVIRDCICRLSIRB-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.94
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate (PubChem CID 7217852) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate
PubChem CID7217852
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c20-14-9-13(11-24-17-18-7-4-8-19-17)22-10-15(14)23-16(21)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyVVIRDCICRLSIRB-UHFFFAOYSA-N
XLogP2.94
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate 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] benzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate (CID 7217852) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate?
The InChIKey is VVIRDCICRLSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-14-9-13(11-24-17-18-7-4-8-19-17)22-10-15(14)23-16(21)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate has a molecular weight of 340.36 g/mol, XLogP of 2.94, 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] benzoate is sourced from PubChem (CID 7217852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).