[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[1-(1-adamantyl)ethylamino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[1-(1-adamantyl)ethylamino]-2-keto-ethyl] ester Formula: C21H28N2O3S MolecularWeight: 388.52362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=C(N=CC=C4)SC

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=C(N=CC=C4)SC

InChI

InChI=1S/C21H28N2O3S/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)23-18(24)12-26-20(25)17-4-3-5-22-19(17)27-2/h3-5,13-16H,6-12H2,1-2H3,(H,23,24)