5-(6-chloroquinolin-2-yl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase ID: 452873
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: c1(sc(c2nc3c(cc(cc3)Cl)cc2)cc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C16H13ClN2OS/c1-19(2)16(20)15-8-7-14(21-15)13-5-3-10-9-11(17)4-6-12(10)18-13/h3-9H,1-2H3
• InChIKey: XUSANLDELJUZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloroquinolin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-(6-chloroquinolin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• Synonyms: 5-(6-chloroquinolin-2-yl)-N,N-dimethylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.954906 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9755428
• LogD (pH = 7.4): 3.9756
• Log P: 3.9756007
• Molar Refractivity: 85.0941 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.4