(Z)-but-2-enedioic acid; 6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine

Systemtic Name: (Z)-but-2-enedioic acid; 6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine Openeye Name: maleic acid; 6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine CAS Name: (Z)-2-butenedioic acid; 6-(4-methyl-1-piperazinyl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine IUPAC Name: (Z)-but-2-enedioic acid; 6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine Traditional Name: maleic acid; 6-(4-methylpiperazino)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=CC=CC=C24.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=CC=CC=C24.C(=C\C(=O)O)\C(=O)O

InChI

InChI=1S/C18H21N3S.C4H4O4/c1-20-9-11-21(12-10-20)16-13-14-5-4-8-19-18(14)22-17-7-3-2-6-15(16)17;5-3(6)1-2-4(7)8/h2-8,16H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-