methyl 3-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoate CAS Name: 4-(4-benzoyl-1-piperazinyl)-3-[[[[2-(3-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-[[2-(3-methylphenoxy)acetyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C29H30N4O5S MolecularWeight: 546.6373

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)OCC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H30N4O5S/c1-20-7-6-10-23(17-20)38-19-26(34)31-29(39)30-24-18-22(28(36)37-2)11-12-25(24)32-13-15-33(16-14-32)27(35)21-8-4-3-5-9-21/h3-12,17-18H,13-16,19H2,1-2H3,(H2,30,31,34,39)