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

C18H14N2O4S — CID 7217861

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H14N2O4S/c1-12-3-5-13(6-4-12)17(22)24-16-10-23-14(9-15(16)21)11-25-18-19-7-2-8-20-18/h2-10H,11H2,1H3
InChIKeyGBMCYVOEHJIJTI-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.25
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate (PubChem CID 7217861) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate
PubChem CID7217861
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C18H14N2O4S/c1-12-3-5-13(6-4-12)17(22)24-16-10-23-14(9-15(16)21)11-25-18-19-7-2-8-20-18/h2-10H,11H2,1H3
InChIKeyGBMCYVOEHJIJTI-UHFFFAOYSA-N
XLogP3.25
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate 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] 4-methylbenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate (CID 7217861) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate?
The InChIKey is GBMCYVOEHJIJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-12-3-5-13(6-4-12)17(22)24-16-10-23-14(9-15(16)21)11-25-18-19-7-2-8-20-18/h2-10H,11H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate has a molecular weight of 354.39 g/mol, XLogP of 3.25, 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-methylbenzoate is sourced from PubChem (CID 7217861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).