tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]ethanoate

Systemtic Name: tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]ethanoate Openeye Name: tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate CAS Name: 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate Traditional Name: 2-[1-keto-6-[2-(4-thiocarbamoylphenyl)ethynyl]-3,4-dihydroisoquinolin-2-yl]acetic acid tert-butyl ester Formula: C24H24N2O3S MolecularWeight: 420.52396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1CCC2=C(C1=O)C=CC(=C2)C#CC3=CC=C(C=C3)C(=S)N

Isomeric SMILES

CC(C)(C)OC(=O)CN1CCC2=C(C1=O)C=CC(=C2)C#CC3=CC=C(C=C3)C(=S)N

InChI

InChI=1S/C24H24N2O3S/c1-24(2,3)29-21(27)15-26-13-12-19-14-17(8-11-20(19)23(26)28)5-4-16-6-9-18(10-7-16)22(25)30/h6-11,14H,12-13,15H2,1-3H3,(H2,25,30)