methyl 4-(4-methylpiperazin-1-yl)-3-[(3,4,5-triethoxyphenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(3,4,5-triethoxyphenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[[[oxo-(3,4,5-triethoxyphenyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-methylpiperazino)-3-[(3,4,5-triethoxybenzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C27H36N4O6S MolecularWeight: 544.66294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

Isomeric SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

InChI

InChI=1S/C27H36N4O6S/c1-6-35-22-16-19(17-23(36-7-2)24(22)37-8-3)25(32)29-27(38)28-20-15-18(26(33)34-5)9-10-21(20)31-13-11-30(4)12-14-31/h9-10,15-17H,6-8,11-14H2,1-5H3,(H2,28,29,32,38)