3-chloro-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}propanamide

• ChemBase ID: 234528
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CCCCC2)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCCCC2
• InChI: InChI=1S/C13H15ClN2OS/c14-7-6-12(17)16-13-10(8-15)9-4-2-1-3-5-11(9)18-13/h1-7H2,(H,16,17)
• InChIKey: LLWGECDSVWTFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}propanamide
• IUPAC Traditional name: 3-chloro-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}propanamide
• Synonyms: 3-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)propanamide

Database IDs

• MDL Number: MFCD01339214
• PubChem SID: 164290438
• PubChem CID: 4684569

CALCULATED PROPERTIES

• Acid pKa: 10.486298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8171048
• LogD (pH = 7.4): 3.816771
• Log P: 3.817109
• Molar Refractivity: 74.3822 cm^3
• Polarizability: 27.743845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%