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

Systemtic Name: methyl 2-[[4-(diphenylmethyl)piperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(diphenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-5-benzyl-thiophene-3-carboxylic acid methyl ester Formula: C31H31N3O2S2 MolecularWeight: 541.72674

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H31N3O2S2/c1-36-30(35)27-22-26(21-23-11-5-2-6-12-23)38-29(27)32-31(37)34-19-17-33(18-20-34)28(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,22,28H,17-21H2,1H3,(H,32,37)