methyl 5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-cyano-3-methyl-thiophene-2-carboxylate

Systemtic Name: methyl 5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-cyano-3-methyl-thiophene-2-carboxylate Openeye Name: methyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-cyano-3-methyl-thiophene-2-carboxylate CAS Name: 5-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-cyano-3-methyl-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-cyano-3-methylthiophene-2-carboxylate Traditional Name: 4-cyano-3-methyl-5-(piperonyloylthiocarbamoylamino)thiophene-2-carboxylic acid methyl ester Formula: C17H13N3O5S2 MolecularWeight: 403.43222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C#N)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C#N)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)C(=O)OC

InChI

InChI=1S/C17H13N3O5S2/c1-8-10(6-18)15(27-13(8)16(22)23-2)20-17(26)19-14(21)9-3-4-11-12(5-9)25-7-24-11/h3-5H,7H2,1-2H3,(H2,19,20,21,26)