[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)O)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

InChI

InChI=1S/C21H24N2O4S/c22-5-6-28-17-4-2-1-3-16(17)23-18(24)12-27-19(25)20-8-14-7-15(9-20)11-21(26,10-14)13-20/h1-4,14-15,26H,6-13H2,(H,23,24)/t14-,15+,20?,21?