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

Systemtic Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-benzylthiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-piperonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C27H29N3O4S2 MolecularWeight: 523.66686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H29N3O4S2/c1-2-32-26(31)22-16-21(14-19-6-4-3-5-7-19)36-25(22)28-27(35)30-12-10-29(11-13-30)17-20-8-9-23-24(15-20)34-18-33-23/h3-9,15-16H,2,10-14,17-18H2,1H3,(H,28,35)