methyl 3-[(4-bromanyl-1-benzothiophen-2-yl)carbonylamino]-2-(phenylmethoxycarbonylamino)propanoate

Systemtic Name: methyl 3-[(4-bromanyl-1-benzothiophen-2-yl)carbonylamino]-2-(phenylmethoxycarbonylamino)propanoate Openeye Name: methyl 2-(benzyloxycarbonylamino)-3-[(4-bromobenzothiophene-2-carbonyl)amino]propanoate CAS Name: 3-[[(4-bromo-1-benzothiophen-2-yl)-oxomethyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid methyl ester IUPAC Name: methyl 3-[(4-bromo-1-benzothiophene-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate Traditional Name: 2-(benzyloxycarbonylamino)-3-[(4-bromobenzothiophene-2-carbonyl)amino]propionic acid methyl ester Formula: C21H19BrN2O5S MolecularWeight: 491.35496

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CNC(=O)C1=CC2=C(S1)C=CC=C2Br)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C(CNC(=O)C1=CC2=C(S1)C=CC=C2Br)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H19BrN2O5S/c1-28-20(26)16(24-21(27)29-12-13-6-3-2-4-7-13)11-23-19(25)18-10-14-15(22)8-5-9-17(14)30-18/h2-10,16H,11-12H2,1H3,(H,23,25)(H,24,27)