methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

Systemtic Name: methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate CAS Name: 2-[[[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate Traditional Name: 2-[[(2-keto-6,7-dimethoxy-1H-quinolin-3-yl)methyl-piperonyl-thiocarbamoyl]amino]benzoic acid methyl ester Formula: C29H27N3O7S MolecularWeight: 561.60558

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5=CC=CC=C5C(=O)OC)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5=CC=CC=C5C(=O)OC)OC

InChI

InChI=1S/C29H27N3O7S/c1-35-24-12-18-11-19(27(33)30-22(18)13-25(24)36-2)15-32(14-17-8-9-23-26(10-17)39-16-38-23)29(40)31-21-7-5-4-6-20(21)28(34)37-3/h4-13H,14-16H2,1-3H3,(H,30,33)(H,31,40)