4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 6069
• Molecular Formular: C20H20INO3S
• Molecular Mass: 481.34717
• Monoisotopic Mass: 481.02086251
• SMILES: c1(cc(cc(c1)C)C)Oc1c(c(=O)[nH]c(c1CSCc1occc1)C)I
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I
• InChI: InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: YZLKVEDFWLGNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1H-pyridin-2-one
• Synonyms: 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE

Database IDs

• PubChem SID: 99444928; 160969494
• PubChem CID: 5327076

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.762292
• LogD (pH = 7.4): 4.761264
• Log P: 4.762305
• Molar Refractivity: 117.391 cm^3
• Polarizability: 43.729244 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.45
• LOG S: -4.44
• Solubility (Water): 1.74e-02 g/l

DETAILS

DrugBank - DB08457

Drug information: experimental