methyl 4-[3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

Systemtic Name: methyl 4-[3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Openeye Name: methyl 4-(3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate CAS Name: 4-[3-(phenylmethylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester IUPAC Name: methyl 4-(3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate Traditional Name: 4-[3-(benzylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester Formula: C25H20N4O3S MolecularWeight: 456.5163

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SCC5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SCC5=CC=CC=C5

InChI

InChI=1S/C25H20N4O3S/c1-31-24(30)18-13-11-17(12-14-18)22-26-20-10-6-5-9-19(20)21-23(32-22)27-25(29-28-21)33-15-16-7-3-2-4-8-16/h2-14,22,26H,15H2,1H3