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

• ChemBase ID: 628814
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(sc(C(=O)NCC)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H18N2OS/c1-2-18-16(19)15-7-6-14(20-15)13-5-3-4-11-10-17-9-8-12(11)13/h3-7,17H,2,8-10H2,1H3,(H,18,19)
• InChIKey: KRUJOMQWWHHEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5945472
• LogD (pH = 7.4): 0.58866924
• Log P: 2.5594203
• Molar Refractivity: 83.1495 cm^3
• Polarizability: 32.71318 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.33
• LOG S: -3.28
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3