ethyl 3-[(5-bromanyl-2-ethoxy-phenyl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[(5-bromanyl-2-ethoxy-phenyl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate Openeye Name: ethyl 3-[benzyl-[(5-bromo-2-ethoxy-benzoyl)carbamothioyl]amino]propanoate CAS Name: 3-[[[[(5-bromo-2-ethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-(phenylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[benzyl-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]amino]propanoate Traditional Name: 3-[benzyl-[(5-bromo-2-ethoxy-benzoyl)thiocarbamoyl]amino]propionic acid ethyl ester Formula: C22H25BrN2O4S MolecularWeight: 493.4139

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N(CCC(=O)OCC)CC2=CC=CC=C2

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N(CCC(=O)OCC)CC2=CC=CC=C2

InChI

InChI=1S/C22H25BrN2O4S/c1-3-28-19-11-10-17(23)14-18(19)21(27)24-22(30)25(13-12-20(26)29-4-2)15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,27,30)