2-(5,6,7,8-tetrahydronaphthalene-2-amido)thiophene-3-carboxylic acid

• ChemBase ID: 270580
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCC2)Nc1sccc1C(=O)O
• InChI: InChI=1S/C16H15NO3S/c18-14(17-15-13(16(19)20)7-8-21-15)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,17,18)(H,19,20)
• InChIKey: UWVSFBFXEQPMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6,7,8-tetrahydronaphthalene-2-amido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(5,6,7,8-tetrahydronaphthalene-2-amido)thiophene-3-carboxylic acid
• Synonyms: 2-(5,6,7,8-tetrahydronaphthalene-2-amido)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD13669604
• PubChem SID: 164326490
• PubChem CID: 43357495

CALCULATED PROPERTIES

• Acid pKa: 3.7644072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.034834
• LogD (pH = 7.4): 1.4928334
• Log P: 4.7714057
• Molar Refractivity: 82.5956 cm^3
• Polarizability: 30.454517 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%