methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 593699
• Molecular Formular: C22H24ClN3O3S
• Molecular Mass: 445.96226
• Monoisotopic Mass: 445.12269032
• SMILES: c1(c(c2c(s1)nc(CN(CCCC)C)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: CCCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C22H24ClN3O3S/c1-4-5-12-26(2)13-14-10-11-16-18(19(22(28)29-3)30-21(16)24-14)25-20(27)15-8-6-7-9-17(15)23/h6-11H,4-5,12-13H2,1-3H3,(H,25,27)
• InChIKey: FWMMVHHBYOVBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[butyl(methyl)amino]methyl}-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2339087
• LogD (pH = 7.4): 5.0064254
• Log P: 5.735689
• Molar Refractivity: 121.2356 cm^3
• Polarizability: 46.463 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: 4.39
• LOG S: -5.14
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6