5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

• ChemBase ID: 617529
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1(cc(sc1CC)C(=O)O)c1c2c(CNCC2)ccc1
• Canonical SMILES: CCc1sc(cc1c1cccc2c1CCNC2)C(=O)O
• InChI: InChI=1S/C16H17NO2S/c1-2-14-13(8-15(20-14)16(18)19)12-5-3-4-10-9-17-7-6-11(10)12/h3-5,8,17H,2,6-7,9H2,1H3,(H,18,19)
• InChIKey: RXGLJWANORHQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• Synonyms: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3591723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.40558
• LogD (pH = 7.4): 1.4045086
• Log P: 1.4072526
• Molar Refractivity: 81.4782 cm^3
• Polarizability: 32.114002 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -4.45
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3