methyl 2-[(1,3-benzodioxol-5-ylcarbonylamino)carbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[(1,3-benzodioxol-5-ylcarbonylamino)carbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[[1,3-benzodioxol-5-yl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 5-phenyl-2-[(piperonyloylamino)thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H17N3O5S2 MolecularWeight: 455.50678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O5S2/c1-27-20(26)14-10-17(12-5-3-2-4-6-12)31-19(14)22-21(30)24-23-18(25)13-7-8-15-16(9-13)29-11-28-15/h2-10H,11H2,1H3,(H,23,25)(H2,22,24,30)