[2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-oxo-2-[[1-oxo-3-(phenylthio)propyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-keto-2-[3-(phenylthio)propanoylamino]ethyl] ester Formula: C27H26N2O6S2 MolecularWeight: 538.63514

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)OCC(=O)NC(=O)CCSC4=CC=CC=C4

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)OCC(=O)NC(=O)CCSC4=CC=CC=C4

InChI

InChI=1S/C27H26N2O6S2/c30-25(15-17-36-23-8-2-1-3-9-23)28-26(31)19-35-27(32)21-10-12-24(13-11-21)37(33,34)29-16-14-20-6-4-5-7-22(20)18-29/h1-13H,14-19H2,(H,28,30,31)