methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 721606
• Molecular Formular: C24H21FN4O3S2
• Molecular Mass: 496.5769432
• Monoisotopic Mass: 496.10391077
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nccs1)C)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1cccc(c1)F)ccc(n2)CN(Cc1nccs1)C
• InChI: InChI=1S/C24H21FN4O3S2/c1-29(14-20-26-10-11-33-20)13-17-7-8-18-21(22(24(31)32-2)34-23(18)27-17)28-19(30)9-6-15-4-3-5-16(25)12-15/h3-12H,13-14H2,1-2H3,(H,28,30)/b9-6+
• InChIKey: JTIQPSHMRAJHIM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.432374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.664268
• LogD (pH = 7.4): 4.997639
• Log P: 5.004122
• Molar Refractivity: 131.6673 cm^3
• Polarizability: 49.659786 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.79
• LOG S: -5.46
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8