[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 3-nitrobenzoate

Systemtic Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 3-nitrobenzoate Openeye Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-keto-6-[[(4-methylpyrimidin-2-yl)thio]methyl]pyran-3-yl] ester Formula: C18H13N3O6S MolecularWeight: 399.37732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H13N3O6S/c1-11-5-6-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-3-2-4-13(7-12)21(24)25/h2-9H,10H2,1H3