{[2-(thiophen-2-yl)acetamido]methyl}boronic acid

• ChemBase ID: 1857
• Molecular Formular: C7H10BNO3S
• Molecular Mass: 199.0352
• Monoisotopic Mass: 199.04744459
• SMILES: B(O)(O)CNC(=O)Cc1cccs1
• Canonical SMILES: OB(CNC(=O)Cc1cccs1)O
• InChI: InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
• InChIKey: VXAPSUDMBNWYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(thiophen-2-yl)acetamido]methyl}boronic acid
• IUPAC Traditional name: C7H10BNO3S
• Synonyms: N-2-Thiophen-2-Yl-Acetamide Boronic Acid

Database IDs

• PubChem SID: 46505608; 160965312
• PubChem CID: 2671

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074453
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.056
• LogD (pH = 7.4): 1.056
• Log P: 1.056
• Molar Refractivity: 44.8276 cm^3
• Polarizability: 19.007315 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.23
• LOG S: -2.96
• Solubility (Water): 2.21e-01 g/l

DETAILS

DrugBank - DB02094

Drug information: experimental