methyl 4-[(2,3-dimethylquinoxalin-6-yl)carbamothioyl-prop-2-ynyl-amino]benzoate

Systemtic Name: methyl 4-[(2,3-dimethylquinoxalin-6-yl)carbamothioyl-prop-2-ynyl-amino]benzoate Openeye Name: methyl 4-[(2,3-dimethylquinoxalin-6-yl)carbamothioyl-prop-2-ynyl-amino]benzoate CAS Name: 4-[[[(2,3-dimethyl-6-quinoxalinyl)amino]-sulfanylidenemethyl]-prop-2-ynylamino]benzoic acid methyl ester IUPAC Name: methyl 4-[(2,3-dimethylquinoxalin-6-yl)carbamothioyl-prop-2-ynylamino]benzoate Traditional Name: 4-[(2,3-dimethylquinoxalin-6-yl)thiocarbamoyl-propargyl-amino]benzoic acid methyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=C(C=C2)NC(=S)N(CC#C)C3=CC=C(C=C3)C(=O)OC)N=C1C

Isomeric SMILES

CC1=NC2=C(C=C(C=C2)NC(=S)N(CC#C)C3=CC=C(C=C3)C(=O)OC)N=C1C

InChI

InChI=1S/C22H20N4O2S/c1-5-12-26(18-9-6-16(7-10-18)21(27)28-4)22(29)25-17-8-11-19-20(13-17)24-15(3)14(2)23-19/h1,6-11,13H,12H2,2-4H3,(H,25,29)