methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-4-ethyl-5-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-4-ethyl-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]-4-ethyl-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]-4-ethyl-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate Traditional Name: 4-ethyl-5-methyl-2-[(4-piperonylpiperazin-4-ium-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C22H28N3O4S2+ MolecularWeight: 462.60542

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(SC(=C1C(=O)OC)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCC1=C(SC(=C1C(=O)OC)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C22H27N3O4S2/c1-4-16-14(2)31-20(19(16)21(26)27-3)23-22(30)25-9-7-24(8-10-25)12-15-5-6-17-18(11-15)29-13-28-17/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,30)/p+1