5-[(4-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 238469
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: s1c(C(=O)Nc2ccc(cc2)OC)ccc1C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H11NO4S/c1-18-9-4-2-8(3-5-9)14-12(15)10-6-7-11(19-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: ADXNZIGKHVFFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(4-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12465704
• PubChem SID: 164294379
• PubChem CID: 43414393

CALCULATED PROPERTIES

• Acid pKa: 3.2863367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41454864
• LogD (pH = 7.4): -0.81867605
• Log P: 2.610363
• Molar Refractivity: 71.9849 cm^3
• Polarizability: 26.558712 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%