methyl 6-(azepan-1-ylmethyl)-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 497879
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: c1(c(c2c(s1)nc(CN1CCCCCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCCCCC1
• InChI: InChI=1S/C21H23N3O4S/c1-27-21(26)18-17(23-19(25)16-7-6-12-28-16)15-9-8-14(22-20(15)29-18)13-24-10-4-2-3-5-11-24/h6-9,12H,2-5,10-11,13H2,1H3,(H,23,25)
• InChIKey: POOFHTLNAPDERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(azepan-1-ylmethyl)-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(azepan-1-ylmethyl)-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-(1-azepanylmethyl)-3-(2-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.530994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.057128
• LogD (pH = 7.4): 3.7314827
• Log P: 3.947601
• Molar Refractivity: 111.6911 cm^3
• Polarizability: 42.583344 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -3.57
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5