methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 780002
• Molecular Formular: C23H23N5O4S
• Molecular Mass: 465.52482
• Monoisotopic Mass: 465.14707524
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C23H23N5O4S/c1-14-18(27-32-26-14)13-28(2)12-16-9-10-17-20(21(23(30)31-3)33-22(17)24-16)25-19(29)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,25,29)
• InChIKey: ZSCLFEBGWGIZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[(phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1607828
• LogD (pH = 7.4): 3.401853
• Log P: 3.406056
• Molar Refractivity: 125.6611 cm^3
• Polarizability: 47.416817 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.81
• LOG S: -3.88
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 8