(2-methylquinolin-8-yl) 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (2-methylquinolin-8-yl) 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (2-methyl-8-quinolyl) 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid (2-methyl-8-quinolinyl) ester IUPAC Name: (2-methylquinolin-8-yl) 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid (2-methyl-8-quinolyl) ester Formula: C29H30N2O3S MolecularWeight: 486.6251

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=CC=C2OC(=O)C3=CC=CC=C3SCC(=O)NC45CC6CC(C4)CC(C6)C5)C=C1

Isomeric SMILES

CC1=NC2=C(C=CC=C2OC(=O)C3=CC=CC=C3SCC(=O)NC45CC6CC(C4)CC(C6)C5)C=C1

InChI

InChI=1S/C29H30N2O3S/c1-18-9-10-22-5-4-7-24(27(22)30-18)34-28(33)23-6-2-3-8-25(23)35-17-26(32)31-29-14-19-11-20(15-29)13-21(12-19)16-29/h2-10,19-21H,11-17H2,1H3,(H,31,32)