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

Systemtic Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-benzylthiophene-3-carboxylate Traditional Name: 5-benzyl-2-(piperonylthiocarbamoylamino)thiophene-3-carboxylic acid methyl ester Formula: C22H20N2O4S2 MolecularWeight: 440.5352

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H20N2O4S2/c1-26-21(25)17-11-16(9-14-5-3-2-4-6-14)30-20(17)24-22(29)23-12-15-7-8-18-19(10-15)28-13-27-18/h2-8,10-11H,9,12-13H2,1H3,(H2,23,24,29)