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

• ChemBase ID: 260112
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C15H14N2O3S/c18-13(9-4-3-7-16-8-9)17-14-12(15(19)20)10-5-1-2-6-11(10)21-14/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20)
• InChIKey: WHEMZBRXXLGJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD00705119
• PubChem SID: 164316022
• PubChem CID: 1548431

CALCULATED PROPERTIES

• Acid pKa: 3.9419103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.941697
• LogD (pH = 7.4): 0.4050589
• Log P: 3.1478527
• Molar Refractivity: 80.3768 cm^3
• Polarizability: 29.586828 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.698

Product Information

• Purity: 95%