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

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate Traditional Name: 5-phenyl-2-[(4-piperonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C25H25N3O4S2 MolecularWeight: 495.6137

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H25N3O4S2/c1-30-24(29)19-14-22(18-5-3-2-4-6-18)34-23(19)26-25(33)28-11-9-27(10-12-28)15-17-7-8-20-21(13-17)32-16-31-20/h2-8,13-14H,9-12,15-16H2,1H3,(H,26,33)