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

• ChemBase ID: 434978
• Molecular Formular: C25H23N3O3S
• Molecular Mass: 445.53342
• Monoisotopic Mass: 445.14601261
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C25H23N3O3S/c1-28(15-17-9-5-3-6-10-17)16-19-13-14-20-21(22(25(30)31-2)32-24(20)26-19)27-23(29)18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3,(H,27,29)
• InChIKey: VDWWPKFILOMMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-{[benzyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-6-{[benzyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-6-{[benzyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.700622
• LogD (pH = 7.4): 5.3079505
• Log P: 5.624203
• Molar Refractivity: 127.1698 cm^3
• Polarizability: 48.630936 Å^3
• Polar Surface Area: 71.53 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: 4.29
• LOG S: -4.96
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7