1-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

Systemtic Name: 1-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid Openeye Name: 1-[2-(4-bromo-2-methyl-phenyl)sulfanylacetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid CAS Name: 1-[2-[(4-bromo-2-methylphenyl)thio]-1-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid IUPAC Name: 1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid Traditional Name: 1-[2-[(4-bromo-2-methyl-phenyl)thio]acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid Formula: C19H18BrNO3S MolecularWeight: 420.32012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)SCC(=O)N2CCCC3=C(C=CC=C32)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)N2CCCC3=C(C=CC=C32)C(=O)O

InChI

InChI=1S/C19H18BrNO3S/c1-12-10-13(20)7-8-17(12)25-11-18(22)21-9-3-5-14-15(19(23)24)4-2-6-16(14)21/h2,4,6-8,10H,3,5,9,11H2,1H3,(H,23,24)