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

• ChemBase ID: 247999
• Molecular Formular: C14H11ClFNOS
• Molecular Mass: 295.7596432
• Monoisotopic Mass: 295.02339088
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(c(c1)F)Cl)CCC2
• InChI: InChI=1S/C14H11ClFNOS/c15-9-5-4-7(6-10(9)16)13(18)12-8-2-1-3-11(8)19-14(12)17/h4-6H,1-3,17H2
• InChIKey: GMBOUMNYICQVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303909
• PubChem CID: 71758356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0869823
• LogD (pH = 7.4): 5.0869823
• Log P: 5.0869823
• Molar Refractivity: 75.4401 cm^3
• Polarizability: 28.040867 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.84

Product Information

• Purity: 95%