2-methoxy-5-[[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]methyl]benzoic acid

Systemtic Name: 2-methoxy-5-[[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]methyl]benzoic acid Openeye Name: 5-[[(4-isobutylsulfanyl-3-nitro-benzoyl)amino]methyl]-2-methoxy-benzoic acid CAS Name: 2-methoxy-5-[[[[4-(2-methylpropylthio)-3-nitrophenyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 2-methoxy-5-[[[4-(2-methylpropylsulfanyl)-3-nitrobenzoyl]amino]methyl]benzoic acid Traditional Name: 5-[[[4-(isobutylthio)-3-nitro-benzoyl]amino]methyl]-2-methoxy-benzoic acid Formula: C20H22N2O6S MolecularWeight: 418.46348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=C(C=C(C=C1)C(=O)NCC2=CC(=C(C=C2)OC)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CSC1=C(C=C(C=C1)C(=O)NCC2=CC(=C(C=C2)OC)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O6S/c1-12(2)11-29-18-7-5-14(9-16(18)22(26)27)19(23)21-10-13-4-6-17(28-3)15(8-13)20(24)25/h4-9,12H,10-11H2,1-3H3,(H,21,23)(H,24,25)