5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 848656
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO2S/c19-17(18-7-5-16-13(10-18)6-8-21-16)14-9-12-3-1-2-4-15(12)20-11-14/h1-4,6,8,14H,5,7,9-11H2
• InChIKey: MCRGDBZYIXOYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9963362
• LogD (pH = 7.4): 2.9963362
• Log P: 2.9963362
• Molar Refractivity: 83.0558 cm^3
• Polarizability: 31.887144 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -4.18
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1