(E)-but-2-enedioic acid; 4-hexylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline

Systemtic Name: (E)-but-2-enedioic acid; 4-hexylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline Openeye Name: fumaric acid; 4-hexylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline CAS Name: (E)-2-butenedioic acid; 4-(hexylthio)-2-(4-methyl-1-piperazinyl)quinazoline IUPAC Name: (E)-but-2-enedioic acid; 4-hexylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline Traditional Name: fumaric acid; 4-(hexylthio)-2-(4-methylpiperazino)quinazoline Formula: C23H32N4O4S MolecularWeight: 460.58958

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H28N4S.C4H4O4/c1-3-4-5-8-15-24-18-16-9-6-7-10-17(16)20-19(21-18)23-13-11-22(2)12-14-23;5-3(6)1-2-4(7)8/h6-7,9-10H,3-5,8,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+