2-cyano-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}acetamide

• ChemBase ID: 36924
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(c(c2c(CCCCCC2)s1)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C#N)CCCCCC2
• InChI: InChI=1S/C14H15N3OS/c15-8-7-13(18)17-14-11(9-16)10-5-3-1-2-4-6-12(10)19-14/h1-7H2,(H,17,18)
• InChIKey: HMCFNHOXJSZPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}acetamide
• IUPAC Traditional name: 2-cyano-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}acetamide
• Synonyms: 2-Cyano-N-(3-cyano-4,5,6,7,8,9-hexahydro-cycloocta[b]thien-2-yl)acetamide

Database IDs

• MDL Number: MFCD04141307
• PubChem SID: 161000231
• PubChem CID: 17376766

CALCULATED PROPERTIES

• Acid pKa: 10.233138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.437491
• LogD (pH = 7.4): 3.436892
• Log P: 3.4374986
• Molar Refractivity: 74.854 cm^3
• Polarizability: 27.584763 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