(E)-but-2-enedioic acid; 1-[2-[4-(3-chloranyl-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one

Systemtic Name: (E)-but-2-enedioic acid; 1-[2-[4-(3-chloranyl-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one Openeye Name: 1-[2-[4-(3-chloro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[2-[4-(3-chloro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]ethyl]-2-pyrrolidinone IUPAC Name: (E)-but-2-enedioic acid; 1-[2-[4-(3-chloro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one Traditional Name: 1-[2-[4-(3-chloro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]ethyl]-2-pyrrolidone; fumaric acid Formula: C29H34ClN3O5S MolecularWeight: 572.11536

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)Cl)C(C2)N4CCN(CC4)CCN5CCCC5=O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)Cl)C(C2)N4CCN(CC4)CCN5CCCC5=O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H30ClN3OS.C4H4O4/c1-18-4-6-23-19(15-18)16-22(21-17-20(26)5-7-24(21)31-23)28-12-9-27(10-13-28)11-14-29-8-2-3-25(29)30;5-3(6)1-2-4(7)8/h4-7,15,17,22H,2-3,8-14,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+