S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] isoquinoline-1-carbothioate

Systemtic Name: S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] isoquinoline-1-carbothioate Openeye Name: S-[(E)-3-(octylamino)-3-oxo-prop-1-enyl] isoquinoline-1-carbothioate CAS Name: 1-isoquinolinecarbothioic acid S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] ester IUPAC Name: S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] isoquinoline-1-carbothioate Traditional Name: isoquinoline-1-carbothioic acid S-[(E)-3-keto-3-(octylamino)prop-1-enyl] ester Formula: C21H26N2O2S MolecularWeight: 370.50834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC(=O)C=CSC(=O)C1=NC=CC2=CC=CC=C21

Isomeric SMILES

CCCCCCCCNC(=O)/C=C/SC(=O)C1=NC=CC2=CC=CC=C21

InChI

InChI=1S/C21H26N2O2S/c1-2-3-4-5-6-9-14-22-19(24)13-16-26-21(25)20-18-11-8-7-10-17(18)12-15-23-20/h7-8,10-13,15-16H,2-6,9,14H2,1H3,(H,22,24)/b16-13+