N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)but-3-yn-2-amine; ethanedioic acid

Systemtic Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)but-3-yn-2-amine; ethanedioic acid Openeye Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)but-3-yn-2-amine; oxalic acid CAS Name: N-[2-(5-benzo[b][1]benzoxepinylthio)ethyl]-3-butyn-2-amine; oxalic acid IUPAC Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)but-3-yn-2-amine; oxalic acid Traditional Name: 2-(benzo[b][1]benzoxepin-5-ylthio)ethyl-(1-methylprop-2-ynyl)amine; oxalic acid Formula: C22H21NO5S MolecularWeight: 411.47084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#C)NCCSC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C#C)NCCSC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H19NOS.C2H2O4/c1-3-15(2)21-12-13-23-20-14-16-8-4-6-10-18(16)22-19-11-7-5-9-17(19)20;3-1(4)2(5)6/h1,4-11,14-15,21H,12-13H2,2H3;(H,3,4)(H,5,6)