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

Systemtic Name: [4-oxidanylidene-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate Openeye Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester IUPAC Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-keto-6-[(2-pyrimidylthio)methyl]pyran-3-yl] ester Formula: C17H11N3O6S MolecularWeight: 385.35074

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

InChI

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