ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 2-(allylcarbamothioylamino)-4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-thiophene-3-carboxylate CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 2-(allylthiocarbamoylamino)-5-methyl-4-piperonyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1CC2=CC3=C(C=C2)OCO3)C)NC(=S)NCC=C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1CC2=CC3=C(C=C2)OCO3)C)NC(=S)NCC=C

InChI

InChI=1S/C20H22N2O4S2/c1-4-8-21-20(27)22-18-17(19(23)24-5-2)14(12(3)28-18)9-13-6-7-15-16(10-13)26-11-25-15/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H2,21,22,27)