[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate Traditional Name: 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C27H32N2O5S2 MolecularWeight: 528.68338

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C2=CC=CC=C21)CC(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)S(=O)(=O)C6=CC=CS6

Isomeric SMILES

C1CN(C(C2=CC=CC=C21)CC(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)S(=O)(=O)C6=CC=CS6

InChI

InChI=1S/C27H32N2O5S2/c30-24(28-27-14-18-10-19(15-27)12-20(11-18)16-27)17-34-25(31)13-23-22-5-2-1-4-21(22)7-8-29(23)36(32,33)26-6-3-9-35-26/h1-6,9,18-20,23H,7-8,10-17H2,(H,28,30)