ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 229376
• Molecular Formular: C20H22ClNO3S
• Molecular Mass: 391.91158
• Monoisotopic Mass: 391.10089225
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCC(C2)C
• InChI: InChI=1S/C20H22ClNO3S/c1-3-25-20(24)16-14-10-9-12(2)11-15(14)26-19(16)22-18(23)17(21)13-7-5-4-6-8-13/h4-8,12,17H,3,9-11H2,1-2H3,(H,22,23)
• InChIKey: RWMLPPCAXGMLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-2-phenyl-acetylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965278
• PubChem SID: 164285286
• PubChem CID: 3854921

CALCULATED PROPERTIES

• Acid pKa: 9.904619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.513149
• LogD (pH = 7.4): 6.511876
• Log P: 6.513165
• Molar Refractivity: 105.0406 cm^3
• Polarizability: 39.91274 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.304

Product Information

• Purity: 95%