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

Systemtic Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 5-methyl-4-phenyl-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(=C1C2=CC=CC=C2)C)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H29N3O4S2/c1-3-32-26(31)24-23(20-7-5-4-6-8-20)18(2)36-25(24)28-27(35)30-13-11-29(12-14-30)16-19-9-10-21-22(15-19)34-17-33-21/h4-10,15H,3,11-14,16-17H2,1-2H3,(H,28,35)