ethyl (E)-3-[(4-chlorophenyl)carbamothioylamino]-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)prop-2-enoate

Systemtic Name: ethyl (E)-3-[(4-chlorophenyl)carbamothioylamino]-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)prop-2-enoate Openeye Name: ethyl (E)-3-[(4-chlorophenyl)carbamothioylamino]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enoate CAS Name: (E)-3-[[(4-chloroanilino)-sulfanylidenemethyl]amino]-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-2-propenoic acid ethyl ester IUPAC Name: ethyl (E)-3-[(4-chlorophenyl)carbamothioylamino]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enoate Traditional Name: (E)-3-[(4-chlorophenyl)thiocarbamoylamino]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)acrylic acid ethyl ester Formula: C22H22ClN3O3S MolecularWeight: 443.94638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CNC(=S)NC1=CC=C(C=C1)Cl)C(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CCOC(=O)/C(=C/NC(=S)NC1=CC=C(C=C1)Cl)/C(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C22H22ClN3O3S/c1-2-29-21(28)19(13-24-22(30)25-18-9-7-17(23)8-10-18)20(27)26-12-11-15-5-3-4-6-16(15)14-26/h3-10,13H,2,11-12,14H2,1H3,(H2,24,25,30)/b19-13+