(Z)-but-2-enedioate; 1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone

Systemtic Name: (Z)-but-2-enedioate; 1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone Openeye Name: (Z)-but-2-enedioate; 1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone CAS Name: (Z)-2-butenedioate; 1-[6-(4-methyl-1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone IUPAC Name: (Z)-but-2-enedioate; 1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone Traditional Name: 1-[6-(4-methylpiperazino)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone dimaleate Formula: C29H28N2O9S-4 MolecularWeight: 580.60562

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)C.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC(=O)C1=CC2=C(SC3=CC=CC=C3C(C2)N4CCN(CC4)C)C=C1.C(=C\C(=O)[O-])\C(=O)[O-].C(=C\C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C21H24N2OS.2C4H4O4/c1-15(24)16-7-8-20-17(13-16)14-19(23-11-9-22(2)10-12-23)18-5-3-4-6-21(18)25-20;2*5-3(6)1-2-4(7)8/h3-8,13,19H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-