(E)-but-2-enedioic acid; 4-(5-nitro-1-benzothiophen-3-yl)-1-propan-2-yl-piperidine

Systemtic Name: (E)-but-2-enedioic acid; 4-(5-nitro-1-benzothiophen-3-yl)-1-propan-2-yl-piperidine Openeye Name: fumaric acid; 1-isopropyl-4-(5-nitrobenzothiophen-3-yl)piperidine CAS Name: (E)-2-butenedioic acid; 4-(5-nitro-1-benzothiophen-3-yl)-1-propan-2-ylpiperidine IUPAC Name: (E)-but-2-enedioic acid; 4-(5-nitro-1-benzothiophen-3-yl)-1-propan-2-ylpiperidine Traditional Name: fumaric acid; 1-isopropyl-4-(5-nitrobenzothiophen-3-yl)piperidine Formula: C20H24N2O6S MolecularWeight: 420.47936

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1CCC(CC1)C2=CSC3=C2C=C(C=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)N1CCC(CC1)C2=CSC3=C2C=C(C=C3)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H20N2O2S.C4H4O4/c1-11(2)17-7-5-12(6-8-17)15-10-21-16-4-3-13(18(19)20)9-14(15)16;5-3(6)1-2-4(7)8/h3-4,9-12H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+