4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase ID: 661806
• Molecular Formular: C12H11F3N2O2S
• Molecular Mass: 304.2881496
• Monoisotopic Mass: 304.04933326
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2S/c13-12(14,15)10-6-17(2-3-19-10)11(18)8-5-9-7(16-8)1-4-20-9/h1,4-5,10,16H,2-3,6H2
• InChIKey: RPQNYDBSKAPHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2-(trifluoromethyl)morpholine
• Synonyms: 5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.806446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9728934
• LogD (pH = 7.4): 1.9714208
• Log P: 1.9729123
• Molar Refractivity: 66.9785 cm^3
• Polarizability: 25.621279 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -2.69
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2