[2-[[[6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinolin-2-yl]carbothioylamino]methyl]-3-phenyl-propyl] benzoate

Systemtic Name: [2-[[[6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinolin-2-yl]carbothioylamino]methyl]-3-phenyl-propyl] benzoate Openeye Name: [2-benzyl-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)amino]propyl] benzoate CAS Name: benzoic acid [2-[[[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-sulfanylidenemethyl]amino]methyl]-3-phenylpropyl] ester IUPAC Name: [2-benzyl-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)amino]propyl] benzoate Traditional Name: benzoic acid [2-benzyl-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)amino]propyl] ester Formula: C27H28N2O4S MolecularWeight: 476.58722

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC(=C(C=C21)O)O)C(=S)NCC(CC3=CC=CC=C3)COC(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CC2=CC(=C(C=C21)O)O)C(=S)NCC(CC3=CC=CC=C3)COC(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H28N2O4S/c30-24-14-22-11-12-29(17-23(22)15-25(24)31)27(34)28-16-20(13-19-7-3-1-4-8-19)18-33-26(32)21-9-5-2-6-10-21/h1-10,14-15,20,30-31H,11-13,16-18H2,(H,28,34)