4-(2-ethylphenyl)thiophene-2-carboxamide

• ChemBase ID: 333881
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: c1(cc(sc1)C(=O)N)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1csc(c1)C(=O)N
• InChI: InChI=1S/C13H13NOS/c1-2-9-5-3-4-6-11(9)10-7-12(13(14)15)16-8-10/h3-8H,2H2,1H3,(H2,14,15)
• InChIKey: VZOSQMWWSLIFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 4-(2-ethylphenyl)thiophene-2-carboxamide
• Synonyms: 4-(2-ethylphenyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3419828
• LogD (pH = 7.4): 3.341983
• Log P: 3.3419828
• Molar Refractivity: 66.8047 cm^3
• Polarizability: 26.388512 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.27
• LOG S: -3.68
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3