2-chloro-N-[3-(2-methoxybenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]acetamide

• ChemBase ID: 31606
• Molecular Formular: C17H16ClNO3S
• Molecular Mass: 349.83184
• Monoisotopic Mass: 349.05394206
• SMILES: c1(c(sc2c1CCC2)NC(=O)CCl)C(=O)c1c(OC)cccc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccccc1OC)CCC2
• InChI: InChI=1S/C17H16ClNO3S/c1-22-12-7-3-2-5-10(12)16(21)15-11-6-4-8-13(11)23-17(15)19-14(20)9-18/h2-3,5,7H,4,6,8-9H2,1H3,(H,19,20)
• InChIKey: FDDMRXSZBNHFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(2-methoxybenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(2-methoxybenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]acetamide
• Synonyms: 2-Chloro-N-[3-(2-methoxy-benzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-acetamide

Database IDs

• MDL Number: MFCD08690182
• PubChem SID: 160994913
• PubChem CID: 18525169

CALCULATED PROPERTIES

• Acid pKa: 10.232388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.786537
• LogD (pH = 7.4): 4.7859383
• Log P: 4.786545
• Molar Refractivity: 91.7979 cm^3
• Polarizability: 34.55896 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false