(E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)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-methyl-1,3-dioxolan-2-yl)ethyl]piperazine Openeye Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)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-methyl-1,3-dioxolan-2-yl)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-methyl-1,3-dioxolan-2-yl)ethyl]piperazine Traditional Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine; fumaric acid Formula: C28H32ClFN2O6S MolecularWeight: 579.079883

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Descriptors Computed from Structure

Canonical SMILES:

CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H28ClFN2O2S.C4H4O4/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22;5-3(6)1-2-4(7)8/h2-5,13-14,16,21,24H,6-12,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+