2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid

• ChemBase ID: 311824
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(c(sc2c1CCc1c2cccc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1sc2c(c1C(=O)O)CCc1c2cccc1
• InChI: InChI=1S/C15H13NO3S/c1-8(17)16-14-12(15(18)19)11-7-6-9-4-2-3-5-10(9)13(11)20-14/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: QIZWGQLNBLLONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid
• Synonyms: 2-(acetylamino)-4,5-dihydronaphtho[1,2-b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 433688-29-0
• MDL Number: MFCD03192756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9084913
• LogD (pH = 7.4): 0.38158303
• Log P: 3.6720254
• Molar Refractivity: 77.6434 cm^3
• Polarizability: 29.957266 Å^3
• Polar Surface Area: 66.4 Å^2