2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

• ChemBase ID: 26970
• Molecular Formular: C16H21ClN2OS
• Molecular Mass: 324.86874
• Monoisotopic Mass: 324.10631198
• SMILES: c1(c(c2c(s1)CC(C(CC)(C)C)CC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C16H21ClN2OS/c1-4-16(2,3)10-5-6-11-12(9-18)15(19-14(20)8-17)21-13(11)7-10/h10H,4-8H2,1-3H3,(H,19,20)
• InChIKey: PEEKNLQAZHHZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• Synonyms: 2-Chloro-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]acetamide; 2-Chloro-N-[3-cyano-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-acetamide

Database IDs

• MDL Number: MFCD02853858
• PubChem SID: 160990277
• PubChem CID: 4658497

CALCULATED PROPERTIES

• Acid pKa: 10.226495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8987427
• LogD (pH = 7.4): 4.8981357
• Log P: 4.8987503
• Molar Refractivity: 87.8561 cm^3
• Polarizability: 33.240887 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 4.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%