ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 26872
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCC2
• InChI: InChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-7-4-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
• InChIKey: ZUCFVJPQTDOHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 203385-15-3
• MDL Number: MFCD00436345
• PubChem SID: 160990179
• PubChem CID: 2787712

CALCULATED PROPERTIES

• Acid pKa: 10.031609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8451357
• LogD (pH = 7.4): 3.844185
• Log P: 3.8451478
• Molar Refractivity: 71.5331 cm^3
• Polarizability: 26.749752 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.488

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%