ethyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: ethyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate CAS Name: 3-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-(4-benzoyl-1-piperazinyl)benzoic acid ethyl ester IUPAC Name: ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-(piperonyloylthiocarbamoylamino)benzoic acid ethyl ester Formula: C29H28N4O6S MolecularWeight: 560.62082

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C29H28N4O6S/c1-2-37-28(36)21-8-10-23(32-12-14-33(15-13-32)27(35)19-6-4-3-5-7-19)22(16-21)30-29(40)31-26(34)20-9-11-24-25(17-20)39-18-38-24/h3-11,16-17H,2,12-15,18H2,1H3,(H2,30,31,34,40)