[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate

C19H12N2O5S — CID 7218017

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc2ccccc2o1
InChIInChI=1S/C19H12N2O5S/c22-14-9-13(11-27-19-20-6-3-7-21-19)24-10-17(14)26-18(23)16-8-12-4-1-2-5-15(12)25-16/h1-10H,11H2
InChIKeyGOGBAFNEOLGWOU-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.69
Rot. Bonds5

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate (PubChem CID 7218017) has the molecular formula C19H12N2O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate
PubChem CID7218017
Molecular FormulaC19H12N2O5S
Molecular Weight380.38 g/mol
Exact Mass380.05
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc2ccccc2o1
InChIInChI=1S/C19H12N2O5S/c22-14-9-13(11-27-19-20-6-3-7-21-19)24-10-17(14)26-18(23)16-8-12-4-1-2-5-15(12)25-16/h1-10H,11H2
InChIKeyGOGBAFNEOLGWOU-UHFFFAOYSA-N
XLogP3.69
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate 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] 1-benzofuran-2-carboxylate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate (CID 7218017) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc2ccccc2o1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate?
The InChIKey is GOGBAFNEOLGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5S/c22-14-9-13(11-27-19-20-6-3-7-21-19)24-10-17(14)26-18(23)16-8-12-4-1-2-5-15(12)25-16/h1-10H,11H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-benzofuran-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.69, 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7218017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).