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

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-ethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate Traditional Name: 5-ethyl-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:

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

InChI

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