N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 444739
• Molecular Formular: C14H20N2O4S2
• Molecular Mass: 344.4496
• Monoisotopic Mass: 344.08644913
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CS(=O)(=O)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CS(=O)(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C14H20N2O4S2/c1-3-15-13(18)12-9-6-4-5-7-10(9)21-14(12)16-11(17)8-22(2,19)20/h3-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: QMVDDJQNIKCAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-ethyl-2-{[(methylsulfonyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.067956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6800201
• LogD (pH = 7.4): 1.6709551
• Log P: 1.680137
• Molar Refractivity: 87.0556 cm^3
• Polarizability: 33.028122 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -3.79
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5