(E)-but-2-enedioic acid; 2-methyl-4-(4-nitro-1-benzothiophen-3-yl)-1-propan-2-yl-piperidine

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-4-(4-nitro-1-benzothiophen-3-yl)-1-propan-2-yl-piperidine Openeye Name: fumaric acid; 1-isopropyl-2-methyl-4-(4-nitrobenzothiophen-3-yl)piperidine CAS Name: (E)-2-butenedioic acid; 2-methyl-4-(4-nitro-1-benzothiophen-3-yl)-1-propan-2-ylpiperidine IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-4-(4-nitro-1-benzothiophen-3-yl)-1-propan-2-ylpiperidine Traditional Name: fumaric acid; 1-isopropyl-2-methyl-4-(4-nitrobenzothiophen-3-yl)piperidine Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CCN1C(C)C)C2=CSC3=CC=CC(=C32)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1CC(CCN1C(C)C)C2=CSC3=CC=CC(=C32)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H22N2O2S.C4H4O4/c1-11(2)18-8-7-13(9-12(18)3)14-10-22-16-6-4-5-15(17(14)16)19(20)21;5-3(6)1-2-4(7)8/h4-6,10-13H,7-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+