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

• ChemBase ID: 72378
• Molecular Formular: C17H23ClN2OS
• Molecular Mass: 338.89532
• Monoisotopic Mass: 338.12196205
• SMILES: c1(c(c2c(s1)CC(C(CC)(C)C)CC2)C#N)NC(=O)C(Cl)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C#N)NC(=O)C(Cl)C)(C)C
• InChI: InChI=1S/C17H23ClN2OS/c1-5-17(3,4)11-6-7-12-13(9-19)16(22-14(12)8-11)20-15(21)10(2)18/h10-11H,5-8H2,1-4H3,(H,20,21)
• InChIKey: NSJPYYHPSMHHIT-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]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
• Synonyms: 2-Chloro-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]propanamide

Database IDs

• PubChem SID: 162104137
• PubChem CID: 71299987

CALCULATED PROPERTIES

• Acid pKa: 10.174682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.467506
• LogD (pH = 7.4): 5.466822
• Log P: 5.4675145
• Molar Refractivity: 92.35 cm^3
• Polarizability: 35.076096 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT