2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine; propanedioic acid

Systemtic Name: 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine; propanedioic acid Openeye Name: malonic acid; 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine CAS Name: 2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine; propanedioic acid IUPAC Name: 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine; propanedioic acid Traditional Name: malonic acid; 2-methyl-4-(4-methylpiperazino)-5H-thieno[3,2-c][1,5]benzodiazepine Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C(C(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C(C(=O)O)C(=O)O

InChI

InChI=1S/C17H20N4S.C3H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;4-2(5)1-3(6)7/h3-6,11,18H,7-10H2,1-2H3;1H2,(H,4,5)(H,6,7)