(E)-but-2-enedioic acid; 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluoranylphenoxy)ethyl]piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluoranylphenoxy)ethyl]piperazine Openeye Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine Traditional Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine; fumaric acid Formula: C34H34ClFN2O9S MolecularWeight: 701.158163

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCOC2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1N(CCN(C1)C2C3=C(SC4=CC=CC=C4C2)C=CC(=C3)Cl)CCOC5=CC=C(C=C5)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H26ClFN2OS.2C4H4O4/c27-20-5-10-26-23(18-20)24(17-19-3-1-2-4-25(19)32-26)30-13-11-29(12-14-30)15-16-31-22-8-6-21(28)7-9-22;2*5-3(6)1-2-4(7)8/h1-10,18,24H,11-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+