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

• ChemBase ID: 14145
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C11H12ClNO3S/c1-16-11(15)9-6-3-2-4-7(6)17-10(9)13-8(14)5-12/h2-5H2,1H3,(H,13,14)
• InChIKey: NGXDJCBKQZVJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01918290
• PubChem SID: 160977452
• PubChem CID: 3129645

CALCULATED PROPERTIES

• Acid pKa: 10.032261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4883277
• LogD (pH = 7.4): 3.4873786
• Log P: 3.48834
• Molar Refractivity: 66.7845 cm^3
• Polarizability: 24.93133 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.959

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%