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

• ChemBase ID: 36841
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(c(c2c(CCCC2)s1)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C12H11N3OS/c13-6-5-11(16)15-12-9(7-14)8-3-1-2-4-10(8)17-12/h1-5H2,(H,15,16)
• InChIKey: QXPDESAYGWLKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00835750
• PubChem SID: 161000148
• PubChem CID: 5170166

CALCULATED PROPERTIES

• Acid pKa: 10.233127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5483537
• LogD (pH = 7.4): 2.5477548
• Log P: 2.5483613
• Molar Refractivity: 65.652 cm^3
• Polarizability: 23.923687 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false