methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 585579
• Molecular Formular: C20H21N3O5S2
• Molecular Mass: 447.52784
• Monoisotopic Mass: 447.09226279
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN(CC(=O)OC)C
• InChI: InChI=1S/C20H21N3O5S2/c1-11-5-8-14(29-11)18(25)22-16-13-7-6-12(9-23(2)10-15(24)27-3)21-19(13)30-17(16)20(26)28-4/h5-8H,9-10H2,1-4H3,(H,22,25)
• InChIKey: WJJKFWUSJWONMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.514603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9412997
• LogD (pH = 7.4): 4.0770993
• Log P: 4.08235
• Molar Refractivity: 115.3571 cm^3
• Polarizability: 44.01978 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.16
• LOG S: -4.12
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7