3-[(2E)-3-(thiophen-2-yl)prop-2-enamido]benzoic acid

• ChemBase ID: 260047
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: C(=O)(c1cc(NC(=O)/C=C/c2sccc2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)/C=C/c1cccs1
• InChI: InChI=1S/C14H11NO3S/c16-13(7-6-12-5-2-8-19-12)15-11-4-1-3-10(9-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/b7-6+
• InChIKey: JVCINOIZWQAEQW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(thiophen-2-yl)prop-2-enamido]benzoic acid
• IUPAC Traditional name: 3-[(2E)-3-(thiophen-2-yl)prop-2-enamido]benzoic acid
• Synonyms: 3-[(2E)-3-(thiophen-2-yl)prop-2-enamido]benzoic acid

Database IDs

• MDL Number: MFCD09928097
• PubChem SID: 164315957
• PubChem CID: 24689954

CALCULATED PROPERTIES

• Acid pKa: 3.9186907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5531669
• LogD (pH = 7.4): -0.06298252
• Log P: 3.1408525
• Molar Refractivity: 75.4833 cm^3
• Polarizability: 27.47795 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.347

Product Information

• Purity: 95%