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

Systemtic Name: methyl 2-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C28H35N3O2S2 MolecularWeight: 509.7264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H35N3O2S2/c1-33-27(32)24-17-23(16-18-5-3-2-4-6-18)35-26(24)29-28(34)31-9-7-30(8-10-31)25-21-12-19-11-20(14-21)15-22(25)13-19/h2-6,17,19-22,25H,7-16H2,1H3,(H,29,34)