3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase ID: 243446
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccccc1)CCC2
• InChI: InChI=1S/C14H13NOS/c15-14-12(10-7-4-8-11(10)17-14)13(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,15H2
• InChIKey: ZIOVYNKDBMOAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11602020
• PubChem SID: 164299356
• PubChem CID: 14241840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3402357
• LogD (pH = 7.4): 4.3402357
• Log P: 4.3402357
• Molar Refractivity: 70.4189 cm^3
• Polarizability: 26.40165 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.929

Product Information

• Purity: 95%