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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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