(E)-but-2-enedioic acid; 2-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-pentylsulfanyl-quinazoline

Systemtic Name: (E)-but-2-enedioic acid; 2-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-pentylsulfanyl-quinazoline Openeye Name: fumaric acid; 2-[4-(2-methylallyl)piperazin-1-yl]-4-pentylsulfanyl-quinazoline CAS Name: (E)-2-butenedioic acid; 2-[4-(2-methylprop-2-enyl)-1-piperazinyl]-4-(pentylthio)quinazoline IUPAC Name: (E)-but-2-enedioic acid; 2-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-pentylsulfanylquinazoline Traditional Name: 4-(amylthio)-2-[4-(2-methylallyl)piperazino]quinazoline; fumaric acid Formula: C25H34N4O4S MolecularWeight: 486.62686

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC(=C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC(=C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H30N4S.C4H4O4/c1-4-5-8-15-26-20-18-9-6-7-10-19(18)22-21(23-20)25-13-11-24(12-14-25)16-17(2)3;5-3(6)1-2-4(7)8/h6-7,9-10H,2,4-5,8,11-16H2,1,3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+