methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-phenylthiophene-3-carboxylate Traditional Name: 5-phenyl-2-(piperonylthiocarbamoylamino)thiophene-3-carboxylic acid methyl ester Formula: C21H18N2O4S2 MolecularWeight: 426.50862

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H18N2O4S2/c1-25-20(24)15-10-18(14-5-3-2-4-6-14)29-19(15)23-21(28)22-11-13-7-8-16-17(9-13)27-12-26-16/h2-10H,11-12H2,1H3,(H2,22,23,28)