methyl 3-[[3,5-bis(bromanyl)-2-methoxy-phenyl]carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate

Systemtic Name: methyl 3-[[3,5-bis(bromanyl)-2-methoxy-phenyl]carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate Openeye Name: methyl 3-[(3,5-dibromo-2-methoxy-benzoyl)carbamothioylamino]-4-morpholino-benzoate CAS Name: 3-[[[[(3,5-dibromo-2-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate Traditional Name: 3-[(3,5-dibromo-2-methoxy-benzoyl)thiocarbamoylamino]-4-morpholino-benzoic acid methyl ester Formula: C21H21Br2N3O5S MolecularWeight: 587.28154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCOCC3)Br)Br

Isomeric SMILES

COC1=C(C=C(C=C1C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCOCC3)Br)Br

InChI

InChI=1S/C21H21Br2N3O5S/c1-29-18-14(10-13(22)11-15(18)23)19(27)25-21(32)24-16-9-12(20(28)30-2)3-4-17(16)26-5-7-31-8-6-26/h3-4,9-11H,5-8H2,1-2H3,(H2,24,25,27,32)