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

C17H11N3O6S — CID 7217938

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-5-2-6-19-17)25-9-15(14)26-16(22)11-3-1-4-12(7-11)20(23)24/h1-9H,10H2
InChIKeyCCOYLGNMVJOAKJ-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.85
Rot. Bonds6

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate (PubChem CID 7217938) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
PubChem CID7217938
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-5-2-6-19-17)25-9-15(14)26-16(22)11-3-1-4-12(7-11)20(23)24/h1-9H,10H2
InChIKeyCCOYLGNMVJOAKJ-UHFFFAOYSA-N
XLogP2.85
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate (CID 7217938) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate?
The InChIKey is CCOYLGNMVJOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-5-2-6-19-17)25-9-15(14)26-16(22)11-3-1-4-12(7-11)20(23)24/h1-9H,10H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate has a molecular weight of 385.36 g/mol, XLogP of 2.85, 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] 3-nitrobenzoate is sourced from PubChem (CID 7217938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).