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

• ChemBase ID: 430399
• Molecular Formular: C24H27ClN4O3S
• Molecular Mass: 487.01418
• Monoisotopic Mass: 486.14923942
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3cc(Cl)ccc3)CC1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-15(2)22(30)27-20-19-8-7-17(26-23(19)33-21(20)24(31)32-3)14-28-9-11-29(12-10-28)18-6-4-5-16(25)13-18/h4-8,13,15H,9-12,14H2,1-3H3,(H,27,30)
• InChIKey: JSYATNVKYPDCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8242035
• LogD (pH = 7.4): 5.6026125
• Log P: 5.6313624
• Molar Refractivity: 132.4415 cm^3
• Polarizability: 50.57136 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -5.64
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5