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

• ChemBase ID: 72449
• Molecular Formular: C18H17ClN2OS
• Molecular Mass: 344.85838
• Monoisotopic Mass: 344.07501185
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: N#Cc1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCC(C2)C
• InChI: InChI=1S/C18H17ClN2OS/c1-11-7-8-13-14(10-20)18(23-15(13)9-11)21-17(22)16(19)12-5-3-2-4-6-12/h2-6,11,16H,7-9H2,1H3,(H,21,22)
• InChIKey: PKJYMRONSNKLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104322
• PubChem CID: 71300042

CALCULATED PROPERTIES

• Acid pKa: 10.093555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.358966
• LogD (pH = 7.4): 5.3581414
• Log P: 5.3589764
• Molar Refractivity: 93.9883 cm^3
• Polarizability: 35.449944 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT