N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 593204
• Molecular Formular: C13H17N3O4S2
• Molecular Mass: 343.42178
• Monoisotopic Mass: 343.06604804
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1[nH]c2c(c1)scc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H17N3O4S2/c1-22(18,19)16-3-4-20-9(8-16)7-14-13(17)11-6-12-10(15-11)2-5-21-12/h2,5-6,9,15H,3-4,7-8H2,1H3,(H,14,17)
• InChIKey: ITNLQGSSMPELJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.849811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46529946
• LogD (pH = 7.4): -0.4666324
• Log P: -0.46528238
• Molar Refractivity: 82.523 cm^3
• Polarizability: 33.4354 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.41
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3