methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 776080
• Molecular Formular: C21H23N3O3S2
• Molecular Mass: 429.55562
• Monoisotopic Mass: 429.11808361
• SMILES: c1(c(c2c(s1)nc(CN1C(C)CCCC1)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cscc1)ccc(n2)CN1CCCCC1C
• InChI: InChI=1S/C21H23N3O3S2/c1-13-5-3-4-9-24(13)11-15-6-7-16-17(23-19(25)14-8-10-28-12-14)18(21(26)27-2)29-20(16)22-15/h6-8,10,12-13H,3-5,9,11H2,1-2H3,(H,23,25)
• InChIKey: YSTHWLUAKLLDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-[(2-methyl-1-piperidinyl)methyl]-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9559054
• LogD (pH = 7.4): 4.5909305
• Log P: 4.947113
• Molar Refractivity: 116.2238 cm^3
• Polarizability: 44.371563 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -4.76
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5