2-[2-(4-chlorophenyl)ethylcarbamothioyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid

Systemtic Name: 2-[2-(4-chlorophenyl)ethylcarbamothioyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid Openeye Name: 2-[2-(4-chlorophenyl)ethylcarbamothioyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid CAS Name: 2-[[2-(4-chlorophenyl)ethylamino]-sulfanylidenemethyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid IUPAC Name: 2-[2-(4-chlorophenyl)ethylcarbamothioyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid Traditional Name: 2-[2-(4-chlorophenyl)ethylthiocarbamoyl]-3,4-dihydro-1H-isoquinoline-6,7-dicarboxylic acid Formula: C20H19ClN2O4S MolecularWeight: 418.89386

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=C(C(=C2)C(=O)O)C(=O)O)C(=S)NCCC3=CC=C(C=C3)Cl

Isomeric SMILES

C1CN(CC2=C1C=C(C(=C2)C(=O)O)C(=O)O)C(=S)NCCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H19ClN2O4S/c21-15-3-1-12(2-4-15)5-7-22-20(28)23-8-6-13-9-16(18(24)25)17(19(26)27)10-14(13)11-23/h1-4,9-10H,5-8,11H2,(H,22,28)(H,24,25)(H,26,27)