6-(4-methylpiperazin-4-ium-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 6-(4-methylpiperazin-4-ium-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 8-isopropyl-6-(4-methylpiperazin-4-ium-1-yl)-[1]benzothiepino[2,3-b]pyridine CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 6-(4-methyl-1-piperazin-4-iumyl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 6-(4-methylpiperazin-4-ium-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 8-isopropyl-6-(4-methylpiperazin-4-ium-1-yl)-[1]benzothiepino[2,3-b]pyridine Formula: C25H29N3O4S MolecularWeight: 467.58046

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CC[NH+](CC4)C.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CC[NH+](CC4)C.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H25N3S.C4H4O4/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20;5-3(6)1-2-4(7)8/h4-8,13-15H,9-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-