(E)-but-2-enedioic acid; 7,8-dimethoxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

Systemtic Name: (E)-but-2-enedioic acid; 7,8-dimethoxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Openeye Name: 7,8-dimethoxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 7,8-dimethoxy-3-methyl-6-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 7,8-dimethoxy-3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Traditional Name: 7,8-dimethoxy-3-methyl-6-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine; fumaric acid Formula: C23H27NO6S MolecularWeight: 445.52858

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC2=CC(=C(C(=C2CC1)SC3=CC=CC=C3)OC)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCC2=CC(=C(C(=C2CC1)SC3=CC=CC=C3)OC)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H23NO2S.C4H4O4/c1-20-11-9-14-13-17(21-2)18(22-3)19(16(14)10-12-20)23-15-7-5-4-6-8-15;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+