methyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-morpholin-4-yl-benzoate

Systemtic Name: methyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-morpholin-4-yl-benzoate Openeye Name: methyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-morpholino-benzoate CAS Name: 3-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid methyl ester IUPAC Name: methyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-morpholin-4-ylbenzoate Traditional Name: 4-morpholino-3-(piperonyloylthiocarbamoylamino)benzoic acid methyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21N3O6S/c1-27-20(26)14-2-4-16(24-6-8-28-9-7-24)15(10-14)22-21(31)23-19(25)13-3-5-17-18(11-13)30-12-29-17/h2-5,10-11H,6-9,12H2,1H3,(H2,22,23,25,31)