5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 687291
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H16N2O4S/c1-22-15-11(7-9-3-2-4-12(9)18-15)14(19)17-8-10-5-6-13(23-10)16(20)21/h5-7H,2-4,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: BMWODMNZPUNIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-({[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4096286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4269327
• LogD (pH = 7.4): -0.8424678
• Log P: 2.2670488
• Molar Refractivity: 85.6531 cm^3
• Polarizability: 31.974903 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.24
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5