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

C17H10ClN3O6S — CID 18572338

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClN3O6S/c18-12-3-2-10(6-13(12)21(24)25)16(23)27-15-8-26-11(7-14(15)22)9-28-17-19-4-1-5-20-17/h1-8H,9H2
InChIKeyGWGIXWHWNOECCZ-UHFFFAOYSA-N
MW419.80 g/mol
LogP3.50
Rot. Bonds6

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate (PubChem CID 18572338) has the molecular formula C17H10ClN3O6S and a molecular weight of 419.80 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
PubChem CID18572338
Molecular FormulaC17H10ClN3O6S
Molecular Weight419.80 g/mol
Exact Mass419.00
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClN3O6S/c18-12-3-2-10(6-13(12)21(24)25)16(23)27-15-8-26-11(7-14(15)22)9-28-17-19-4-1-5-20-17/h1-8H,9H2
InChIKeyGWGIXWHWNOECCZ-UHFFFAOYSA-N
XLogP3.50
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate 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-chloro-3-nitrobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate (CID 18572338) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is GWGIXWHWNOECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O6S/c18-12-3-2-10(6-13(12)21(24)25)16(23)27-15-8-26-11(7-14(15)22)9-28-17-19-4-1-5-20-17/h1-8H,9H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 419.80 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 18572338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).