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

• ChemBase ID: 26873
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: C1CCc2c(C1)c(c(s2)NC(=O)CCl)C#N
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C11H11ClN2OS/c12-5-10(15)14-11-8(6-13)7-3-1-2-4-9(7)16-11/h1-5H2,(H,14,15)
• InChIKey: XXINNDRXRUKLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide; 2-chloro-{N}-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

Database IDs

• CAS Number: 58125-40-9
• MDL Number: MFCD00266132
• PubChem SID: 160990180
• PubChem CID: 676904

CALCULATED PROPERTIES

• Acid pKa: 10.229816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.13552
• LogD (pH = 7.4): 3.1349175
• Log P: 3.1355278
• Molar Refractivity: 65.0818 cm^3
• Polarizability: 24.092815 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C
• Partition Coefficient: 1.837

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%