methyl 3-butanamido-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 360170
• Molecular Formular: C24H27FN4O3S
• Molecular Mass: 470.5595832
• Monoisotopic Mass: 470.17878996
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(F)cccc3)CC1)cc2)NC(=O)CCC)C(=O)OC
• Canonical SMILES: CCCC(=O)Nc1c(sc2c1ccc(n2)CN1CCN(CC1)c1ccccc1F)C(=O)OC
• InChI: InChI=1S/C24H27FN4O3S/c1-3-6-20(30)27-21-17-10-9-16(26-23(17)33-22(21)24(31)32-2)15-28-11-13-29(14-12-28)19-8-5-4-7-18(19)25/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,27,30)
• InChIKey: JSEZQYMTLOEEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-butanamido-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-butanamido-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(butyrylamino)-6-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.268659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5566797
• LogD (pH = 7.4): 5.0592856
• Log P: 5.071602
• Molar Refractivity: 127.8796 cm^3
• Polarizability: 48.37523 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.57
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5