(E)-but-2-enedioic acid; 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one

Systemtic Name: (E)-but-2-enedioic acid; 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one Openeye Name: fumaric acid; 2-[[1-(2-phenylsulfanylethyl)-4-piperidyl]methyl]isoindolin-1-one CAS Name: (E)-2-butenedioic acid; 2-[[1-[2-(phenylthio)ethyl]-4-piperidinyl]methyl]-3H-isoindol-1-one IUPAC Name: (E)-but-2-enedioic acid; 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one Traditional Name: fumaric acid; 2-[[1-[2-(phenylthio)ethyl]-4-piperidyl]methyl]isoindolin-1-one Formula: C26H30N2O5S MolecularWeight: 482.5918

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CCSC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CCSC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H26N2OS.C4H4O4/c25-22-21-9-5-4-6-19(21)17-24(22)16-18-10-12-23(13-11-18)14-15-26-20-7-2-1-3-8-20;5-3(6)1-2-4(7)8/h1-9,18H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+