3-(3-fluoro-4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase ID: 248000
• Molecular Formular: C15H14FNOS
• Molecular Mass: 275.3411632
• Monoisotopic Mass: 275.07801329
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1cc(c(cc1)C)F
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(c(c1)F)C)CCC2
• InChI: InChI=1S/C15H14FNOS/c1-8-5-6-9(7-11(8)16)14(18)13-10-3-2-4-12(10)19-15(13)17/h5-7H,2-4,17H2,1H3
• InChIKey: ILXSEYVYDVLTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC Traditional name: 3-(3-fluoro-4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• Synonyms: 3-(3-fluoro-4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine

Database IDs

• PubChem SID: 164303910
• PubChem CID: 71758357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9963593
• LogD (pH = 7.4): 4.9963593
• Log P: 4.9963593
• Molar Refractivity: 75.6765 cm^3
• Polarizability: 27.84876 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.611

Product Information

• Purity: 95%