methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 383126
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: c1(c(c2c(s1)nc(CN(CC(C)C)C)cc2)NC(=O)C(c1ccccc1)OC)C(=O)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1c(sc2c1ccc(n2)CN(CC(C)C)C)C(=O)OC
• InChI: InChI=1S/C24H29N3O4S/c1-15(2)13-27(3)14-17-11-12-18-19(21(24(29)31-5)32-23(18)25-17)26-22(28)20(30-4)16-9-7-6-8-10-16/h6-12,15,20H,13-14H2,1-5H3,(H,26,28)
• InChIKey: ZZHUDBFKKHGNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[isobutyl(methyl)amino]methyl}-3-{[methoxy(phenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.510435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2463293
• LogD (pH = 7.4): 4.009177
• Log P: 5.0521665
• Molar Refractivity: 126.4422 cm^3
• Polarizability: 48.962868 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: 4.23
• LOG S: -3.98
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7