N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 842081
• Molecular Formular: C20H15N5OS
• Molecular Mass: 373.431
• Monoisotopic Mass: 373.09973113
• SMILES: n1(c2c(CNC(=O)c3[nH]c4c(c3)scc4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H15N5OS/c26-20(16-10-18-15(24-16)7-9-27-18)22-11-13-4-3-8-21-19(13)25-12-23-14-5-1-2-6-17(14)25/h1-10,12,24H,11H2,(H,22,26)
• InChIKey: RESFCKOQUAOHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.84585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.077347
• LogD (pH = 7.4): 3.2184336
• Log P: 3.2220242
• Molar Refractivity: 114.5603 cm^3
• Polarizability: 41.477825 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -5.75
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4