(E)-but-2-enedioic acid; 3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

Systemtic Name: (E)-but-2-enedioic acid; 3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide Openeye Name: fumaric acid; 3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide CAS Name: (E)-2-butenedioic acid; 3-methylsulfinyl-5-(1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin 11-oxide IUPAC Name: (E)-but-2-enedioic acid; 3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide Traditional Name: fumaric acid; 3-methylsulfinyl-5-piperazino-5,6-dihydrobenzo[b][1]benzothiepin 11-oxide Formula: C23H26N2O6S2 MolecularWeight: 490.59234

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CS(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H22N2O2S2.C4H4O4/c1-24(22)15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)25(19)23;5-3(6)1-2-4(7)8/h2-7,13,17,20H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+