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

• ChemBase ID: 231213
• Molecular Formular: C15H15NOS
• Molecular Mass: 257.3507
• Monoisotopic Mass: 257.08743511
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C15H15NOS/c1-9-5-7-10(8-6-9)14(17)13-11-3-2-4-12(11)18-15(13)16/h5-8H,2-4,16H2,1H3
• InChIKey: BWHNGJOLVNWJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC Traditional name: 3-(4-methylbenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• Synonyms: (2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-p-tolyl-methanone

Database IDs

• MDL Number: MFCD03050893
• PubChem SID: 164287123
• PubChem CID: 860207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8536572
• LogD (pH = 7.4): 4.8536572
• Log P: 4.8536572
• Molar Refractivity: 75.4601 cm^3
• Polarizability: 28.166004 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 4.428

Product Information

• Purity: 95%