4-[[[3-[3-(4-methylsulfanylphenyl)prop-1-ynyl]phenyl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[3-[3-(4-methylsulfanylphenyl)prop-1-ynyl]phenyl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[3-[3-(4-methylsulfanylphenyl)prop-1-ynyl]benzoyl]amino]methyl]benzoic acid CAS Name: 4-[[[[3-[3-[4-(methylthio)phenyl]prop-1-ynyl]phenyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[3-[3-(4-methylsulfanylphenyl)prop-1-ynyl]benzoyl]amino]methyl]benzoic acid Traditional Name: 4-[[[3-[3-[4-(methylthio)phenyl]prop-1-ynyl]benzoyl]amino]methyl]benzoic acid Formula: C25H21NO3S MolecularWeight: 415.50414

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CC#CC2=CC(=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CC#CC2=CC(=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H21NO3S/c1-30-23-14-10-18(11-15-23)4-2-5-19-6-3-7-22(16-19)24(27)26-17-20-8-12-21(13-9-20)25(28)29/h3,6-16H,4,17H2,1H3,(H,26,27)(H,28,29)