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

• ChemBase ID: 249073
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C15H15NO2S/c1-18-10-5-2-4-9(8-10)14(17)13-11-6-3-7-12(11)19-15(13)16/h2,4-5,8H,3,6-7,16H2,1H3
• InChIKey: QNZDATPYUFQDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304983
• PubChem CID: 28337444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1825647
• LogD (pH = 7.4): 4.1825647
• Log P: 4.1825647
• Molar Refractivity: 76.8821 cm^3
• Polarizability: 28.925142 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.924

Product Information

• Purity: 95%