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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C3C4CC5CC(C4)CC3C5)C(=O)OC)C6=CC=CC=C6

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C3C4CC5CC(C4)CC3C5)C(=O)OC)C6=CC=CC=C6

InChI

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