4-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

Systemtic Name: 4-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Openeye Name: 4-[(6S)-3-(p-tolylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid CAS Name: 4-[(6S)-3-[(4-methylphenyl)methylthio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid IUPAC Name: 4-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Traditional Name: 4-[(6S)-3-[(4-methylbenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid Formula: C25H20N4O3S MolecularWeight: 456.5163

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC3=C(C4=CC=CC=C4NC(O3)C5=CC=C(C=C5)C(=O)O)N=N2

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(C4=CC=CC=C4N[C@@H](O3)C5=CC=C(C=C5)C(=O)O)N=N2

InChI

InChI=1S/C25H20N4O3S/c1-15-6-8-16(9-7-15)14-33-25-27-23-21(28-29-25)19-4-2-3-5-20(19)26-22(32-23)17-10-12-18(13-11-17)24(30)31/h2-13,22,26H,14H2,1H3,(H,30,31)/t22-/m0/s1