methyl 6-{[methyl(thiophen-2-ylmethyl)amino]methyl}-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 479286
• Molecular Formular: C25H25N3O3S2
• Molecular Mass: 479.6143
• Monoisotopic Mass: 479.13373368
• SMILES: c1(c(c2c(s1)nc(CN(Cc1sccc1)C)cc2)NC(=O)Cc1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1C)ccc(n2)CN(Cc1cccs1)C
• InChI: InChI=1S/C25H25N3O3S2/c1-16-7-4-5-8-17(16)13-21(29)27-22-20-11-10-18(14-28(2)15-19-9-6-12-32-19)26-24(20)33-23(22)25(30)31-3/h4-12H,13-15H2,1-3H3,(H,27,29)
• InChIKey: KFQBBGJFPJAFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[methyl(thiophen-2-ylmethyl)amino]methyl}-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[methyl(thiophen-2-ylmethyl)amino]methyl}-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-{[(2-methylphenyl)acetyl]amino}-6-{[methyl(2-thienylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2565417
• LogD (pH = 7.4): 5.787701
• Log P: 6.030671
• Molar Refractivity: 133.1523 cm^3
• Polarizability: 50.91722 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -5.35
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8