methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 322555
• Molecular Formular: C24H26N4O4S
• Molecular Mass: 466.55264
• Monoisotopic Mass: 466.16747633
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C(=O)C)CC1)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H26N4O4S/c1-16(29)28-12-10-27(11-13-28)15-18-8-9-19-21(22(24(31)32-2)33-23(19)25-18)26-20(30)14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,26,30)
• InChIKey: IKNCKTSXBMSQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-[(4-acetyl-1-piperazinyl)methyl]-3-[(phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.160638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7480886
• LogD (pH = 7.4): 2.950535
• Log P: 2.9539094
• Molar Refractivity: 126.9299 cm^3
• Polarizability: 48.77109 Å^3
• Polar Surface Area: 91.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -2.87
• Polar Surface Area: 91.84 Å^2