methyl 3-[2-(2-fluorophenyl)acetamido]-6-{[methyl(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 338825
• Molecular Formular: C22H24FN3O3S
• Molecular Mass: 429.5076632
• Monoisotopic Mass: 429.15224086
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1F)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C22H24FN3O3S/c1-13(2)26(3)12-15-9-10-16-19(20(22(28)29-4)30-21(16)24-15)25-18(27)11-14-7-5-6-8-17(14)23/h5-10,13H,11-12H2,1-4H3,(H,25,27)
• InChIKey: SRRZQLDNRHUCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2-fluorophenyl)acetamido]-6-{[methyl(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-[2-(2-fluorophenyl)acetamido]-6-{[isopropyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-{[(2-fluorophenyl)acetyl]amino}-6-{[isopropyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.158793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2062864
• LogD (pH = 7.4): 3.979533
• Log P: 4.7959805
• Molar Refractivity: 115.9924 cm^3
• Polarizability: 44.26743 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -4.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6