[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H26N2O3S MolecularWeight: 374.49704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(N=CC=C4)SC

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(N=CC=C4)SC

InChI

InChI=1S/C20H26N2O3S/c1-12(25-19(24)16-4-3-5-21-18(16)26-2)17(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h3-5,12-15H,6-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15?,20?/m1/s1