3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]sulfanylbenzoic acid

Systemtic Name: 3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]sulfanylbenzoic acid Openeye Name: 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]sulfanyl]benzoic acid CAS Name: 3-[[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]thio]benzoic acid IUPAC Name: 3-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]sulfanylbenzoic acid Traditional Name: 3-[[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]thio]benzoic acid Formula: C22H26N2O3S2 MolecularWeight: 430.58344

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)SC2=CC=CC(=C2)C(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)SC2=CC=CC(=C2)C(=O)O)C(=O)NC3CCCCC3

InChI

InChI=1S/C22H26N2O3S2/c1-2-13-28-21-18(20(25)23-16-8-4-3-5-9-16)11-12-19(24-21)29-17-10-6-7-15(14-17)22(26)27/h6-7,10-12,14,16H,2-5,8-9,13H2,1H3,(H,23,25)(H,26,27)