4-(3,4-dimethoxyphenyl)-2-(thiophene-2-amido)thiophene-3-carboxylic acid

• ChemBase ID: 244969
• Molecular Formular: C18H15NO5S2
• Molecular Mass: 389.4454
• Monoisotopic Mass: 389.03916459
• SMILES: c1(c(c(cs1)c1cc(c(cc1)OC)OC)C(=O)O)NC(=O)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)c1csc(c1C(=O)O)NC(=O)c1cccs1
• InChI: InChI=1S/C18H15NO5S2/c1-23-12-6-5-10(8-13(12)24-2)11-9-26-17(15(11)18(21)22)19-16(20)14-4-3-7-25-14/h3-9H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: KTTOUJATAQWWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-2-(thiophene-2-amido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-2-(thiophene-2-amido)thiophene-3-carboxylic acid
• Synonyms: 4-(3,4-dimethoxyphenyl)-2-[(thien-2-ylcarbonyl)amino]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD06382863
• PubChem SID: 164300879
• PubChem CID: 2474315

CALCULATED PROPERTIES

• Acid pKa: 3.7098753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7748187
• LogD (pH = 7.4): 1.2557567
• Log P: 4.5639157
• Molar Refractivity: 100.0659 cm^3
• Polarizability: 38.647675 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%