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

• ChemBase ID: 72450
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: c1(c(c2c(s1)CCCC2)C#N)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: N#Cc1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCCC2
• InChI: InChI=1S/C17H15ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)20-17-13(10-19)12-8-4-5-9-14(12)22-17/h1-3,6-7,15H,4-5,8-9H2,(H,20,21)
• InChIKey: UZVKNRBBENBHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104249
• PubChem CID: 71300013

CALCULATED PROPERTIES

• Acid pKa: 10.095989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0719466
• LogD (pH = 7.4): 5.071127
• Log P: 5.071957
• Molar Refractivity: 89.4397 cm^3
• Polarizability: 33.614197 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT