2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 230693
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: FOXADHJEWCJTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-(4-Methoxy-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD00394980
• PubChem SID: 164286603
• PubChem CID: 2306193

CALCULATED PROPERTIES

• Acid pKa: 3.745131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9909754
• LogD (pH = 7.4): 1.4592972
• Log P: 4.746174
• Molar Refractivity: 88.9969 cm^3
• Polarizability: 32.98876 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 4.778

Product Information

• Purity: 95%