methyl 4-(4-methylpiperazin-1-yl)-3-[(3-phenylmethoxyphenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(3-phenylmethoxyphenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 3-[(3-benzyloxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[[[oxo-(3-phenylmethoxyphenyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate Traditional Name: 3-[(3-benzoxybenzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C28H30N4O4S MolecularWeight: 518.6272

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C28H30N4O4S/c1-31-13-15-32(16-14-31)25-12-11-22(27(34)35-2)18-24(25)29-28(37)30-26(33)21-9-6-10-23(17-21)36-19-20-7-4-3-5-8-20/h3-12,17-18H,13-16,19H2,1-2H3,(H2,29,30,33,37)