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

Systemtic Name: ethyl 5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-cyano-3-methyl-thiophene-2-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-cyano-3-methylthiophene-2-carboxylate Traditional Name: 4-cyano-3-methyl-5-(piperonyloylthiocarbamoylamino)thiophene-2-carboxylic acid ethyl ester Formula: C18H15N3O5S2 MolecularWeight: 417.4588

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)C#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)C#N)C

InChI

InChI=1S/C18H15N3O5S2/c1-3-24-17(23)14-9(2)11(7-19)16(28-14)21-18(27)20-15(22)10-4-5-12-13(6-10)26-8-25-12/h4-6H,3,8H2,1-2H3,(H2,20,21,22,27)