(4-cyanophenyl) 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (4-cyanophenyl) 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (4-cyanophenyl) 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid (4-cyanophenyl) ester IUPAC Name: (4-cyanophenyl) 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid (4-cyanophenyl) ester Formula: C26H26N2O3S MolecularWeight: 446.56124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OC5=CC=C(C=C5)C#N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OC5=CC=C(C=C5)C#N

InChI

InChI=1S/C26H26N2O3S/c27-15-17-5-7-21(8-6-17)31-25(30)22-3-1-2-4-23(22)32-16-24(29)28-26-12-18-9-19(13-26)11-20(10-18)14-26/h1-8,18-20H,9-14,16H2,(H,28,29)