(E)-but-2-enedioic acid; 8-fluoranyl-2-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

Systemtic Name: (E)-but-2-enedioic acid; 8-fluoranyl-2-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine Openeye Name: 8-fluoro-2-methyl-12-(4-methylpiperazin-1-yl)-6H-benzothiopheno[2,3-b][1,5]benzodiazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 8-fluoro-2-methyl-12-(4-methyl-1-piperazinyl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine IUPAC Name: (E)-but-2-enedioic acid; 8-fluoro-2-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine Traditional Name: 8-fluoro-2-methyl-12-(4-methylpiperazino)-6H-benzothiopheno[2,3-b][1,5]benzodiazepine; fumaric acid Formula: C29H29FN4O8S MolecularWeight: 612.625963

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC3=C2C(=NC4=C(N3)C=C(C=C4)F)N5CCN(CC5)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(SC3=C2C(=NC4=C(N3)C=C(C=C4)F)N5CCN(CC5)C)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H21FN4S.2C4H4O4/c1-13-3-6-18-15(11-13)19-20(26-9-7-25(2)8-10-26)23-16-5-4-14(22)12-17(16)24-21(19)27-18;2*5-3(6)1-2-4(7)8/h3-6,11-12,24H,7-10H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+