S-[2-(isoquinolin-3-ylamino)-2-oxidanylidene-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

Systemtic Name: S-[2-(isoquinolin-3-ylamino)-2-oxidanylidene-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate Openeye Name: S-[2-(3-isoquinolylamino)-2-oxo-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate CAS Name: 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioic acid S-[2-(3-isoquinolinylamino)-2-oxoethyl] ester IUPAC Name: S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate Traditional Name: 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioic acid S-[2-(3-isoquinolylamino)-2-keto-ethyl] ester Formula: C22H21N3O2S MolecularWeight: 391.48604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC3=CC4=CC=CC=C4C=N3

Isomeric SMILES

CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC3=CC4=CC=CC=C4C=N3

InChI

InChI=1S/C22H21N3O2S/c1-15-8-9-19-17(11-15)7-4-10-25(19)22(27)28-14-21(26)24-20-12-16-5-2-3-6-18(16)13-23-20/h2-3,5-6,8-9,11-13H,4,7,10,14H2,1H3,(H,23,24,26)