2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

Systemtic Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]pyridine-3-carboxylic acid Openeye Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]pyridine-3-carboxylic acid CAS Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-4-imidazolyl]methylthio]-3-pyridinecarboxylic acid IUPAC Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]pyridine-3-carboxylic acid Traditional Name: 2-[[2-butyl-3-(4-carboxybenzyl)imidazol-4-yl]methylthio]nicotinic acid Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CSC3=C(C=CC=N3)C(=O)O

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CSC3=C(C=CC=N3)C(=O)O

InChI

InChI=1S/C22H23N3O4S/c1-2-3-6-19-24-12-17(14-30-20-18(22(28)29)5-4-11-23-20)25(19)13-15-7-9-16(10-8-15)21(26)27/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,26,27)(H,28,29)