methyl 3-amino-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 44398
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: c1(sc2c(c1N)ccc(n2)c1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)ccc(n2)c1ccccn1
• InChI: InChI=1S/C14H11N3O2S/c1-19-14(18)12-11(15)8-5-6-10(17-13(8)20-12)9-4-2-3-7-16-9/h2-7H,15H2,1H3
• InChIKey: NBIQVWKEBRDVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-amino-6-(2-pyridinyl)thieno[2,3-b]pyridine-2-carboxylate; Methyl 3-amino-6-(2-pyridinyl)thieno-[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD08560632
• PubChem SID: 162049161
• PubChem CID: 16421697

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1562288
• LogD (pH = 7.4): 3.1572907
• Log P: 3.1573043
• Molar Refractivity: 75.9389 cm^3
• Polarizability: 30.557583 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277 °C; 275-277°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%