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

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-4,5-dimethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 4,5-dimethyl-2-[(4-piperonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C21H25N3O4S2 MolecularWeight: 447.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H25N3O4S2/c1-13-14(2)30-19(18(13)20(25)26-3)22-21(29)24-8-6-23(7-9-24)11-15-4-5-16-17(10-15)28-12-27-16/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,29)