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

• ChemBase ID: 26877
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(c(c2c(s1)CCCCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCCCC2
• InChI: InChI=1S/C12H13ClN2OS/c13-6-11(16)15-12-9(7-14)8-4-2-1-3-5-10(8)17-12/h1-6H2,(H,15,16)
• InChIKey: LFUMGIOQKSBEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 315684-12-9
• MDL Number: MFCD02329393
• PubChem SID: 160990184
• PubChem CID: 3822593

CALCULATED PROPERTIES

• Acid pKa: 10.229829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5800886
• LogD (pH = 7.4): 3.5794864
• Log P: 3.5800965
• Molar Refractivity: 69.6828 cm^3
• Polarizability: 25.91845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%