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

• ChemBase ID: 72376
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CCCCC2)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCCC2
• InChI: InChI=1S/C13H15ClN2OS/c1-8(14)12(17)16-13-10(7-15)9-5-3-2-4-6-11(9)18-13/h8H,2-6H2,1H3,(H,16,17)
• InChIKey: ZTXAOUYXPATJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239607
• PubChem SID: 162037371
• PubChem CID: 16226996

CALCULATED PROPERTIES

• Acid pKa: 10.177956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.148852
• LogD (pH = 7.4): 4.1481733
• Log P: 4.1488605
• Molar Refractivity: 74.1767 cm^3
• Polarizability: 27.747322 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.505

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%