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

• ChemBase ID: 762571
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: c1(sc(C(=O)N)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: NC(=O)c1ccc(s1)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H14N2OS/c15-14(17)13-5-4-12(18-13)11-3-1-2-9-8-16-7-6-10(9)11/h1-5,16H,6-8H2,(H2,15,17)
• InChIKey: RUKTURZNRYHYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1750485
• LogD (pH = 7.4): 0.008097064
• Log P: 1.9789363
• Molar Refractivity: 73.5042 cm^3
• Polarizability: 29.023989 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.61
• LOG S: -2.46
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2