(Z)-but-2-enedioic acid; N-but-3-yn-2-yl-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine

Systemtic Name: (Z)-but-2-enedioic acid; N-but-3-yn-2-yl-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine Openeye Name: 3-chloro-N-(1-methylprop-2-ynyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; maleic acid CAS Name: (Z)-2-butenedioic acid; N-but-3-yn-2-yl-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-amine IUPAC Name: (Z)-but-2-enedioic acid; N-but-3-yn-2-yl-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-amine Traditional Name: (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-(1-methylprop-2-ynyl)amine; maleic acid Formula: C22H20ClNO4S MolecularWeight: 429.9165

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#C)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C#C)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O

InChI

InChI=1S/C18H16ClNS.C4H4O4/c1-3-12(2)20-16-10-13-6-4-5-7-17(13)21-18-9-8-14(19)11-15(16)18;5-3(6)1-2-4(7)8/h1,4-9,11-12,16,20H,10H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-