methyl 6-[(diethylamino)methyl]-3-(2,3-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 678203
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: c1(c(c2c(s1)nc(CN(CC)CC)cc2)NC(=O)c1c(c(ccc1)C)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1C)C)C(=O)OC)CC
• InChI: InChI=1S/C23H27N3O3S/c1-6-26(7-2)13-16-11-12-18-19(20(23(28)29-5)30-22(18)24-16)25-21(27)17-10-8-9-14(3)15(17)4/h8-12H,6-7,13H2,1-5H3,(H,25,27)
• InChIKey: KPDRSPSOLZIHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(diethylamino)methyl]-3-(2,3-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(diethylamino)methyl]-3-(2,3-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-[(diethylamino)methyl]-3-[(2,3-dimethylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.0579073
• LogD (pH = 7.4): 4.8308773
• Log P: 5.6401887
• Molar Refractivity: 122.1368 cm^3
• Polarizability: 46.252106 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 11.141295
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.52
• LOG S: -4.65
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1