2-acetamido-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

• ChemBase ID: 14416
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1(c2c(sc1NC(=O)C)COC(C2)(C)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1sc2c(c1C(=O)O)CC(OC2)(C)C
• InChI: InChI=1S/C12H15NO4S/c1-6(14)13-10-9(11(15)16)7-4-12(2,3)17-5-8(7)18-10/h4-5H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: RTHVEKVHVWWBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-5,5-dimethyl-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• IUPAC Traditional name: 2-acetamido-5,5-dimethyl-4H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• Synonyms: 2-Acetylamino-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD01244199
• PubChem SID: 160977723
• PubChem CID: 817027

CALCULATED PROPERTIES

• Acid pKa: 3.735524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44574803
• LogD (pH = 7.4): -1.0806332
• Log P: 2.2102334
• Molar Refractivity: 68.1607 cm^3
• Polarizability: 25.432253 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false