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

Systemtic Name: ethyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(2-adamantyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-benzyl-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(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C29H37N3O2S2/c1-2-34-28(33)25-18-24(17-19-6-4-3-5-7-19)36-27(25)30-29(35)32-10-8-31(9-11-32)26-22-13-20-12-21(15-22)16-23(26)14-20/h3-7,18,20-23,26H,2,8-17H2,1H3,(H,30,35)