(7-acetyloxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl) ethanoate; (E)-but-2-enedioic acid

Systemtic Name: (7-acetyloxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl) ethanoate; (E)-but-2-enedioic acid Openeye Name: (7-acetoxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl) acetate; fumaric acid CAS Name: acetic acid [7-acetyloxy-3-methyl-6-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepin-8-yl] ester; (E)-2-butenedioic acid IUPAC Name: (7-acetyloxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl) acetate; (E)-but-2-enedioic acid Traditional Name: acetic acid [7-acetoxy-3-methyl-6-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepin-8-yl] ester; fumaric acid Formula: C25H27NO8S MolecularWeight: 501.54878

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C(=C2CCN(CCC2=C1)C)SC3=CC=CC=C3)OC(=O)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(=O)OC1=C(C(=C2CCN(CCC2=C1)C)SC3=CC=CC=C3)OC(=O)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H23NO4S.C4H4O4/c1-14(23)25-19-13-16-9-11-22(3)12-10-18(16)21(20(19)26-15(2)24)27-17-7-5-4-6-8-17;5-3(6)1-2-4(7)8/h4-8,13H,9-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+