(E)-but-2-enedioic acid; 3-chloranyl-N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC#C)C1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(CC#C)C1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O

InChI

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