[3-(7-ethanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitro-phenyl] ethanoate

Systemtic Name: [3-(7-ethanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitro-phenyl] ethanoate Openeye Name: [3-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitro-phenyl] acetate CAS Name: acetic acid [3-[7-acetyl-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitrophenyl] ester IUPAC Name: [3-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate Traditional Name: acetic acid [3-[7-acetyl-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-nitro-phenyl] ester Formula: C21H17N5O6S MolecularWeight: 467.45458

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)OC(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)OC(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O6S/c1-11(27)25-16-7-5-4-6-14(16)18-19(22-21(33-3)24-23-18)32-20(25)15-10-13(31-12(2)28)8-9-17(15)26(29)30/h4-10,20H,1-3H3