5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase ID: 482314
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(sc1)C(=O)C
• Canonical SMILES: COCC(N(C(=O)c1csc(c1)C(=O)C)C)c1ccccn1
• InChI: InChI=1S/C16H18N2O3S/c1-11(19)15-8-12(10-22-15)16(20)18(2)14(9-21-3)13-6-4-5-7-17-13/h4-8,10,14H,9H2,1-3H3
• InChIKey: PZQAAJCGOCHNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide
• Synonyms: 5-acetyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763236
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4826746
• LogD (pH = 7.4): 1.4948627
• Log P: 1.4950205
• Molar Refractivity: 84.9448 cm^3
• Polarizability: 32.364704 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.59
• LOG S: -0.73
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6