3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 36188
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(c(c2c(s1)nc(c(c2C)C)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)c(C)c(c(n2)C)C
• InChI: InChI=1S/C11H12N2O2S/c1-4-5(2)7-8(12)9(11(14)15)16-10(7)13-6(4)3/h12H2,1-3H3,(H,14,15)
• InChIKey: JANYWQKFHAKRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3-Amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01078790
• PubChem SID: 160999495
• PubChem CID: 807500

CALCULATED PROPERTIES

• Acid pKa: 4.1013284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3523538
• LogD (pH = 7.4): -0.33197647
• Log P: 2.7683697
• Molar Refractivity: 63.6084 cm^3
• Polarizability: 23.72687 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false