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

• ChemBase ID: 371232
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(cc(sc1)C(=O)O)c1c2c(CNCC2)ccc1
• Canonical SMILES: OC(=O)c1scc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H13NO2S/c16-14(17)13-6-10(8-18-13)11-3-1-2-9-7-15-5-4-12(9)11/h1-3,6,8,15H,4-5,7H2,(H,16,17)
• InChIKey: MCOBJWOIKXMDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3278084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3153232
• LogD (pH = 7.4): 0.3140694
• Log P: 0.31687266
• Molar Refractivity: 71.8979 cm^3
• Polarizability: 28.509531 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2