3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-phenoxyethylsulfanyl)-1,2,5-thiadiazole; (E)-but-2-enedioic acid

Systemtic Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-phenoxyethylsulfanyl)-1,2,5-thiadiazole; (E)-but-2-enedioic acid Openeye Name: fumaric acid; 3-(2-phenoxyethylsulfanyl)-4-quinuclidin-3-yl-1,2,5-thiadiazole CAS Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-phenoxyethylthio)-1,2,5-thiadiazole; (E)-2-butenedioic acid IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-phenoxyethylsulfanyl)-1,2,5-thiadiazole; (E)-but-2-enedioic acid Traditional Name: fumaric acid; 3-(2-phenoxyethylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole Formula: C21H25N3O5S2 MolecularWeight: 463.5703

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN2CCC1C(C2)C3=NSN=C3SCCOC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN2CCC1C(C2)C3=NSN=C3SCCOC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H21N3OS2.C4H4O4/c1-2-4-14(5-3-1)21-10-11-22-17-16(18-23-19-17)15-12-20-8-6-13(15)7-9-20;5-3(6)1-2-4(7)8/h1-5,13,15H,6-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+