ethyl 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate

• ChemBase ID: 242076
• Molecular Formular: C10H13NO2S2
• Molecular Mass: 243.34572
• Monoisotopic Mass: 243.03877066
• SMILES: c1(c(sc2c1CCSC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCSC2
• InChI: InChI=1S/C10H13NO2S2/c1-2-13-10(12)8-6-3-4-14-5-7(6)15-9(8)11/h2-5,11H2,1H3
• InChIKey: BUBJJJMGHWCARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate
• Synonyms: ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate

Database IDs

• CAS Number: 173281-01-1
• MDL Number: MFCD06368756
• PubChem SID: 164297986
• PubChem CID: 4961635

CALCULATED PROPERTIES

• Acid pKa: 17.676527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0406215
• LogD (pH = 7.4): 3.0406215
• Log P: 3.0406215
• Molar Refractivity: 64.5904 cm^3
• Polarizability: 24.212801 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%