5-{1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 416211
• Molecular Formular: C17H18N2O3S2
• Molecular Mass: 362.46642
• Monoisotopic Mass: 362.07588445
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H18N2O3S2/c1-10(20)15-7-11(9-23-15)8-16(21)19-6-2-3-12(19)13-4-5-14(24-13)17(18)22/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,18,22)
• InChIKey: GEJRSIGURVVPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(5-acetyl-3-thienyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.77
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 93.8501 cm^3
• Polarizability: 35.445545 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.474717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8079312
• LogD (pH = 7.4): 1.8079315
• Log P: 1.8079313