2-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)acetamide

• ChemBase ID: 27063
• Molecular Formular: C10H11ClN2OS
• Molecular Mass: 242.72514
• Monoisotopic Mass: 242.02806166
• SMILES: c1(c(c(c(s1)C)CC)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)CC)C
• InChI: InChI=1S/C10H11ClN2OS/c1-3-7-6(2)15-10(8(7)5-12)13-9(14)4-11/h3-4H2,1-2H3,(H,13,14)
• InChIKey: YWIRSEAMVGSMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4-ethyl-5-methylthien-2-yl)-acetamide

Database IDs

• MDL Number: MFCD01345398
• PubChem SID: 160990370
• PubChem CID: 840447

CALCULATED PROPERTIES

• Acid pKa: 10.2415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1546774
• LogD (pH = 7.4): 3.1540911
• Log P: 3.154685
• Molar Refractivity: 62.36 cm^3
• Polarizability: 22.976713 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false