(E)-but-2-enedioic acid; 4-(7-nitro-1-benzothiophen-2-yl)-1-propan-2-yl-3,6-dihydro-2H-pyridine

Systemtic Name: (E)-but-2-enedioic acid; 4-(7-nitro-1-benzothiophen-2-yl)-1-propan-2-yl-3,6-dihydro-2H-pyridine Openeye Name: fumaric acid; 1-isopropyl-4-(7-nitrobenzothiophen-2-yl)-3,6-dihydro-2H-pyridine CAS Name: (E)-2-butenedioic acid; 4-(7-nitro-1-benzothiophen-2-yl)-1-propan-2-yl-3,6-dihydro-2H-pyridine IUPAC Name: (E)-but-2-enedioic acid; 4-(7-nitro-1-benzothiophen-2-yl)-1-propan-2-yl-3,6-dihydro-2H-pyridine Traditional Name: fumaric acid; 1-isopropyl-4-(7-nitrobenzothiophen-2-yl)-3,6-dihydro-2H-pyridine Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1CCC(=CC1)C2=CC3=C(S2)C(=CC=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)N1CCC(=CC1)C2=CC3=C(S2)C(=CC=C3)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H18N2O2S.C4H4O4/c1-11(2)17-8-6-12(7-9-17)15-10-13-4-3-5-14(18(19)20)16(13)21-15;5-3(6)1-2-4(7)8/h3-6,10-11H,7-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+