5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide

• ChemBase ID: 521244
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: c1(sc(cc1)Cl)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1ccc(s1)Cl)(C)C
• InChI: InChI=1S/C11H16ClNO2S/c1-11(2,7-15-3)6-13-10(14)8-4-5-9(12)16-8/h4-5H,6-7H2,1-3H3,(H,13,14)
• InChIKey: FXBXVVAFKNMNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide
• Synonyms: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7151434
• LogD (pH = 7.4): 2.7151434
• Log P: 2.7151437
• Molar Refractivity: 65.5559 cm^3
• Polarizability: 25.571615 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -3.26
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5