methyl 3-benzamido-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 432420
• Molecular Formular: C22H23N3O4S
• Molecular Mass: 425.50072
• Monoisotopic Mass: 425.14092723
• SMILES: c1(c(c2c(s1)nc(CN(C1CCOC1)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C1COCC1)C
• InChI: InChI=1S/C22H23N3O4S/c1-25(16-10-11-29-13-16)12-15-8-9-17-18(19(22(27)28-2)30-21(17)23-15)24-20(26)14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3,(H,24,26)
• InChIKey: CCAAZXBKBAXIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-6-{[methyl(tetrahydro-3-furanyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9953785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0231016
• LogD (pH = 7.4): 3.5562928
• Log P: 3.8009565
• Molar Refractivity: 116.1673 cm^3
• Polarizability: 44.54364 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -3.21
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6