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

Systemtic Name: methyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C27H33N3O2S2 MolecularWeight: 495.69982

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H33N3O2S2/c1-32-26(31)22-16-23(19-5-3-2-4-6-19)34-25(22)28-27(33)30-9-7-29(8-10-30)24-20-12-17-11-18(14-20)15-21(24)13-17/h2-6,16-18,20-21,24H,7-15H2,1H3,(H,28,33)