(E)-but-2-enedioic acid; 8-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine

Systemtic Name: (E)-but-2-enedioic acid; 8-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine Openeye Name: fumaric acid; 8-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine CAS Name: (E)-2-butenedioic acid; 8-methoxy-2-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-b][1,5]benzoxazepine IUPAC Name: (E)-but-2-enedioic acid; 8-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine Traditional Name: fumaric acid; 8-methoxy-2-methyl-4-(4-methylpiperazino)thieno[2,3-b][1,5]benzoxazepine Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(S1)OC3=C(C=CC(=C3)OC)N=C2N4CCN(CC4)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(S1)OC3=C(C=CC(=C3)OC)N=C2N4CCN(CC4)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H21N3O2S.C4H4O4/c1-12-10-14-17(21-8-6-20(2)7-9-21)19-15-5-4-13(22-3)11-16(15)23-18(14)24-12;5-3(6)1-2-4(7)8/h4-5,10-11H,6-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+