[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C27H27N3O4S MolecularWeight: 489.58598

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

InChI

InChI=1S/C27H27N3O4S/c28-15-20-5-1-3-7-22(20)35-23-8-4-2-6-21(23)25(32)34-16-24(31)29-26(33)30-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19H,9-14,16H2,(H2,29,30,31,33)