(E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluoranylphenoxy)ethyl]piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluoranylphenoxy)ethyl]piperazine Openeye Name: 1-(3-chloro-9-fluoro-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-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine Traditional Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine; fumaric acid Formula: C34H33ClF2N2O9S MolecularWeight: 719.148626

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCOC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=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=C(C2)C=CC(=C4)F)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/C26H25ClF2N2OS.2C4H4O4/c27-19-2-8-25-23(16-19)24(15-18-1-3-21(29)17-26(18)33-25)31-11-9-30(10-12-31)13-14-32-22-6-4-20(28)5-7-22;2*5-3(6)1-2-4(7)8/h1-8,16-17,24H,9-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+