ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-pyridylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[(3-pyridinylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-methyl-4-piperonyl-2-(3-pyridylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C22H21N3O4S2 MolecularWeight: 455.54984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1CC2=CC3=C(C=C2)OCO3)C)NC(=S)NC4=CN=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1CC2=CC3=C(C=C2)OCO3)C)NC(=S)NC4=CN=CC=C4

InChI

InChI=1S/C22H21N3O4S2/c1-3-27-21(26)19-16(9-14-6-7-17-18(10-14)29-12-28-17)13(2)31-20(19)25-22(30)24-15-5-4-8-23-11-15/h4-8,10-11H,3,9,12H2,1-2H3,(H2,24,25,30)