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

• ChemBase ID: 249104
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C16H17NOS/c1-9-6-7-11(10(2)8-9)15(18)14-12-4-3-5-13(12)19-16(14)17/h6-8H,3-5,17H2,1-2H3
• InChIKey: WTLOMMHGHMUZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305014
• PubChem CID: 28337435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.367079
• LogD (pH = 7.4): 5.367079
• Log P: 5.367079
• Molar Refractivity: 80.5013 cm^3
• Polarizability: 29.931461 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 4.927

Product Information

• Purity: 95%