2-(5-ethylthiophen-2-yl)quinoline-4-carbohydrazide

• ChemBase ID: 27263
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(cc(c2sc(cc2)CC)nc2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(s1)CC
• InChI: InChI=1S/C16H15N3OS/c1-2-10-7-8-15(21-10)14-9-12(16(20)19-17)11-5-3-4-6-13(11)18-14/h3-9H,2,17H2,1H3,(H,19,20)
• InChIKey: ZWQYBAYZAOQRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophen-2-yl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(5-ethylthiophen-2-yl)quinoline-4-carbohydrazide
• Synonyms: 2-(5-Ethylthien-2-yl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420733
• PubChem SID: 160990570
• PubChem CID: 25218964

CALCULATED PROPERTIES

• Acid pKa: 14.657495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.58493
• LogD (pH = 7.4): 3.5857084
• Log P: 3.5857184
• Molar Refractivity: 84.7762 cm^3
• Polarizability: 34.45324 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false