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

Systemtic Name: ethyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(2-adamantyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C28H35N3O2S2 MolecularWeight: 509.7264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H35N3O2S2/c1-2-33-27(32)23-17-24(20-6-4-3-5-7-20)35-26(23)29-28(34)31-10-8-30(9-11-31)25-21-13-18-12-19(15-21)16-22(25)14-18/h3-7,17-19,21-22,25H,2,8-16H2,1H3,(H,29,34)