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

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-4-pentylsulfanyl-quinazoline Openeye Name: fumaric acid; 2-(4-methylpiperazin-1-yl)-4-pentylsulfanyl-quinazoline CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1-piperazinyl)-4-(pentylthio)quinazoline IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline Traditional Name: 4-(amylthio)-2-(4-methylpiperazino)quinazoline; fumaric acid Formula: C22H30N4O4S MolecularWeight: 446.563

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H26N4S.C4H4O4/c1-3-4-7-14-23-17-15-8-5-6-9-16(15)19-18(20-17)22-12-10-21(2)11-13-22;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4,7,10-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+