2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 252461
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C16H15NO3S/c18-14(10-6-2-1-3-7-10)17-15-13(16(19)20)11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H,17,18)(H,19,20)
• InChIKey: CMYBPWJIHAYXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52535-73-6
• MDL Number: MFCD00416489
• PubChem SID: 164308371
• PubChem CID: 699462

CALCULATED PROPERTIES

• Acid pKa: 3.7451289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1486464
• LogD (pH = 7.4): 1.6168901
• Log P: 4.9038453
• Molar Refractivity: 82.5337 cm^3
• Polarizability: 30.446325 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.684

Product Information

• Purity: 95%