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

Systemtic Name: (E)-but-2-enedioic acid; 8-methoxy-3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Openeye Name: fumaric acid; 8-methoxy-3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine CAS Name: (E)-2-butenedioic acid; 8-methoxy-3-methyl-7-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 8-methoxy-3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine Traditional Name: fumaric acid; 8-methoxy-3-methyl-7-(phenylthio)-1,2,4,5-tetrahydro-3-benzazepine Formula: C22H25NO5S MolecularWeight: 415.5026

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21NOS.C4H4O4/c1-19-10-8-14-12-17(20-2)18(13-15(14)9-11-19)21-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-7,12-13H,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+