(2S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 756771
• Molecular Formular: C16H16ClFN2O2S
• Molecular Mass: 354.8268432
• Monoisotopic Mass: 354.06050466
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H16ClFN2O2S/c1-2-19-15(21)10-6-4-8-20(10)16(22)14-13(17)12-9(18)5-3-7-11(12)23-14/h3,5,7,10H,2,4,6,8H2,1H3,(H,19,21)/t10-/m0/s1
• InChIKey: UFQGUZYOKAWMME-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: 1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8957276
• LogD (pH = 7.4): 2.8957274
• Log P: 2.8957276
• Molar Refractivity: 87.9136 cm^3
• Polarizability: 34.36491 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.22
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3