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

Systemtic Name: 4-[(6S)-7-ethanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Openeye Name: 4-[(6S)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate CAS Name: 4-[(6S)-7-acetyl-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate IUPAC Name: 4-[(6S)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Traditional Name: 4-[(6S)-7-acetyl-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Formula: C20H15N4O4S- MolecularWeight: 407.4225

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(=O)N1[C@@H](OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C20H16N4O4S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-20(29-2)23-22-16)28-18(24)12-7-9-13(10-8-12)19(26)27/h3-10,18H,1-2H3,(H,26,27)/p-1/t18-/m0/s1