sodium 2-[[4-[(E)-2-(5-bromanylpyridin-3-yl)ethenyl]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: sodium 2-[[4-[(E)-2-(5-bromanylpyridin-3-yl)ethenyl]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: sodium 2-[[4-[(E)-2-(5-bromo-3-pyridyl)vinyl]-2-phenyl-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: sodium 2-[[[4-[(E)-2-(5-bromo-3-pyridinyl)ethenyl]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoate IUPAC Name: sodium 2-[[4-[(E)-2-(5-bromopyridin-3-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: sodium 2-[[4-[(E)-2-(5-bromo-3-pyridyl)vinyl]-2-phenyl-benzoyl]amino]-4-(methylthio)butyrate Formula: C25H22BrN2NaO3S MolecularWeight: 533.41255

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)C=CC2=CC(=CN=C2)Br)C3=CC=CC=C3.[Na+]

Isomeric SMILES

CSCCC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)/C=C/C2=CC(=CN=C2)Br)C3=CC=CC=C3.[Na+]

InChI

InChI=1S/C25H23BrN2O3S.Na/c1-32-12-11-23(25(30)31)28-24(29)21-10-9-17(7-8-18-13-20(26)16-27-15-18)14-22(21)19-5-3-2-4-6-19;/h2-10,13-16,23H,11-12H2,1H3,(H,28,29)(H,30,31);/q;+1/p-1/b8-7+;