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

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate Traditional Name: 5-methyl-2-[(4-piperonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C20H23N3O4S2 MolecularWeight: 433.54432

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

InChI

InChI=1S/C20H23N3O4S2/c1-13-9-15(19(24)25-2)18(29-13)21-20(28)23-7-5-22(6-8-23)11-14-3-4-16-17(10-14)27-12-26-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,21,28)