2-(2-chlorobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 235751
• Molecular Formular: C15H12ClNO3S
• Molecular Mass: 321.77868
• Monoisotopic Mass: 321.02264193
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C15H12ClNO3S/c16-10-6-2-1-4-8(10)13(18)17-14-12(15(19)20)9-5-3-7-11(9)21-14/h1-2,4,6H,3,5,7H2,(H,17,18)(H,19,20)
• InChIKey: MHALOUDQCZKXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-[(2-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD01238951
• PubChem SID: 164291661
• PubChem CID: 724880

CALCULATED PROPERTIES

• Acid pKa: 3.7450674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.308074
• LogD (pH = 7.4): 1.7759055
• Log P: 5.063321
• Molar Refractivity: 82.7375 cm^3
• Polarizability: 30.555649 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.037

Product Information

• Purity: 95%