methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 387576
• Molecular Formular: C23H25ClFN3O4S
• Molecular Mass: 493.9787032
• Monoisotopic Mass: 493.1238332
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)CCOC)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC
• InChI: InChI=1S/C23H25ClFN3O4S/c1-13(2)28(10-11-31-3)12-14-8-9-15-19(20(23(30)32-4)33-22(15)26-14)27-21(29)18-16(24)6-5-7-17(18)25/h5-9,13H,10-12H2,1-4H3,(H,27,29)
• InChIKey: YVPFIAWYZHXIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[isopropyl(2-methoxyethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-{[isopropyl(2-methoxyethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.658769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.055373
• LogD (pH = 7.4): 4.768172
• Log P: 5.045436
• Molar Refractivity: 127.7893 cm^3
• Polarizability: 48.736084 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -3.96
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7