5-[[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoylamino]methyl]-2-methoxy-benzoic acid

Systemtic Name: 5-[[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoylamino]methyl]-2-methoxy-benzoic acid Openeye Name: 5-[[[2-(4-bromo-2-methyl-phenyl)sulfanylacetyl]amino]methyl]-2-methoxy-benzoic acid CAS Name: 5-[[[2-[(4-bromo-2-methylphenyl)thio]-1-oxoethyl]amino]methyl]-2-methoxybenzoic acid IUPAC Name: 5-[[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]methyl]-2-methoxybenzoic acid Traditional Name: 5-[[[2-[(4-bromo-2-methyl-phenyl)thio]acetyl]amino]methyl]-2-methoxy-benzoic acid Formula: C18H18BrNO4S MolecularWeight: 424.30882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)SCC(=O)NCC2=CC(=C(C=C2)OC)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)NCC2=CC(=C(C=C2)OC)C(=O)O

InChI

InChI=1S/C18H18BrNO4S/c1-11-7-13(19)4-6-16(11)25-10-17(21)20-9-12-3-5-15(24-2)14(8-12)18(22)23/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)