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

Systemtic Name: ethyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(2-adamantyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C29H37N3O2S2 MolecularWeight: 523.75298

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C29H37N3O2S2/c1-3-34-28(33)25-24(21-7-5-4-6-8-21)18(2)36-27(25)30-29(35)32-11-9-31(10-12-32)26-22-14-19-13-20(16-22)17-23(26)15-19/h4-8,19-20,22-23,26H,3,9-17H2,1-2H3,(H,30,35)