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

• ChemBase ID: 36905
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(c(c2c(CC(C(C)(C)CC)CC2)s1)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C17H21N3OS/c1-4-17(2,3)11-5-6-12-13(10-19)16(22-14(12)9-11)20-15(21)7-8-18/h11H,4-7,9H2,1-3H3,(H,20,21)
• InChIKey: DGYFNAYHESBGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• Synonyms: 2-Cyano-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]acetamide

Database IDs

• MDL Number: MFCD04054638
• PubChem SID: 161000212
• PubChem CID: 17371236

CALCULATED PROPERTIES

• Acid pKa: 10.229887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3115764
• LogD (pH = 7.4): 4.3109727
• Log P: 4.311584
• Molar Refractivity: 88.4263 cm^3
• Polarizability: 33.088154 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false