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

• ChemBase ID: 72368
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C13H15ClN2OS/c1-7-3-4-9-10(6-15)13(18-11(9)5-7)16-12(17)8(2)14/h7-8H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DBXAQSNYAHLLSH-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)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• Synonyms: 2-Chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide

Database IDs

• PubChem SID: 162104132
• PubChem CID: 43244632

CALCULATED PROPERTIES

• Acid pKa: 10.175439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9913023
• LogD (pH = 7.4): 3.9906197
• Log P: 3.991311
• Molar Refractivity: 74.1243 cm^3
• Polarizability: 27.747314 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT