4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxidanylidene-1H-quinolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxidanylidene-1H-quinolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-[4-(methylthio)phenyl]prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-[3-[4-(methylthio)phenyl]prop-1-ynyl]-1H-quinolin-3-yl]methyl]benzoic acid Formula: C27H21NO3S MolecularWeight: 439.52554

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CC#CC2=CC3=C(C=C2)NC=C(C3=O)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CC#CC2=CC3=C(C=C2)NC=C(C3=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H21NO3S/c1-32-23-12-7-18(8-13-23)3-2-4-19-9-14-25-24(16-19)26(29)22(17-28-25)15-20-5-10-21(11-6-20)27(30)31/h5-14,16-17H,3,15H2,1H3,(H,28,29)(H,30,31)