2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-indole

• ChemBase ID: 490079
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H14N2OS/c19-16(14-9-11-3-1-2-4-13(11)17-14)18-7-5-15-12(10-18)6-8-20-15/h1-4,6,8-9,17H,5,7,10H2
• InChIKey: HPXKDRAIWLVEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-indole
• Synonyms: 5-(1H-indol-2-ylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322012
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9672444
• LogD (pH = 7.4): 2.9672399
• Log P: 2.9672444
• Molar Refractivity: 80.8163 cm^3
• Polarizability: 31.407885 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.12
• LOG S: -4.67
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1