methyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-b]pyridine-3-carboxylate

• ChemBase ID: 74914
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: N1C(CC)CCc2c1sc(c2C(=O)OC)N
• Canonical SMILES: CCC1CCc2c(N1)sc(c2C(=O)OC)N
• InChI: InChI=1S/C11H16N2O2S/c1-3-6-4-5-7-8(11(14)15-2)9(12)16-10(7)13-6/h6,13H,3-5,12H2,1-2H3
• InChIKey: DFWUXLAMAXEFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-b]pyridine-3-carboxylate
• Synonyms: Methyl 2-amino-6-ethyl-4,5,6,7-tetrahydrothieno-[2,3]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD08445608
• PubChem SID: 162039832
• PubChem CID: 44118525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8065634
• LogD (pH = 7.4): 2.8065634
• Log P: 2.8065634
• Molar Refractivity: 65.2565 cm^3
• Polarizability: 24.129595 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant