N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-cyanoacetamide

• ChemBase ID: 36813
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(c(NC(=O)CC#N)sc2c1CCC(C2)C(C)(C)C)C#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C16H19N3OS/c1-16(2,3)10-4-5-11-12(9-18)15(21-13(11)8-10)19-14(20)6-7-17/h10H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: BCTSYLOAQBTVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-cyanoacetamide
• IUPAC Traditional name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-cyanoacetamide
• Synonyms: N-(6-tert-Butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03385360
• PubChem SID: 161000120
• PubChem CID: 4618578

CALCULATED PROPERTIES

• Acid pKa: 10.229897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8670075
• LogD (pH = 7.4): 3.8664043
• Log P: 3.8670151
• Molar Refractivity: 83.8253 cm^3
• Polarizability: 31.252428 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false