methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(pyridin-3-yl)propanoate

• ChemBase ID: 227379
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c1(c(c(=O)cc(o1)CSc1c(OC)cccc1)O)C(CC(=O)OC)c1cnccc1
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2OC)cc(=O)c1O)c1cccnc1
• InChI: InChI=1S/C22H21NO6S/c1-27-18-7-3-4-8-19(18)30-13-15-10-17(24)21(26)22(29-15)16(11-20(25)28-2)14-6-5-9-23-12-14/h3-10,12,16,26H,11,13H2,1-2H3
• InChIKey: TUIXUCMTNRXEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(pyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxopyran-2-yl)-3-(pyridin-3-yl)propanoate

Database IDs

• PubChem SID: 164283289
• PubChem CID: 71754509

CALCULATED PROPERTIES

• Acid pKa: 8.831257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3991532
• LogD (pH = 7.4): 2.4611895
• Log P: 2.4781218
• Molar Refractivity: 116.276 cm^3
• Polarizability: 43.971992 Å^3
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds