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

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C20H25NO4S MolecularWeight: 375.4818

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C20H25NO4S/c1-26-16-4-2-3-15(6-16)21-17(22)11-25-18(23)19-7-13-5-14(8-19)10-20(24,9-13)12-19/h2-4,6,13-14,24H,5,7-12H2,1H3,(H,21,22)/t13-,14+,19?,20?