methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 118183
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C(C)C
• InChI: InChI=1S/C12H18N2O2S/c1-7(2)14-5-4-8-9(6-14)17-11(13)10(8)12(15)16-3/h7H,4-6,13H2,1-3H3
• InChIKey: XTPDQXGAWXHVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD01856353
• PubChem SID: 162091132
• PubChem CID: 853328

CALCULATED PROPERTIES

• Acid pKa: 17.653297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03281013
• LogD (pH = 7.4): 1.7410718
• Log P: 2.6313424
• Molar Refractivity: 69.8532 cm^3
• Polarizability: 26.338724 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.435

Product Information

• Purity: 95+%