methyl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26866
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: COC(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
• InChI: InChI=1S/C13H16ClNO3S/c1-7-3-4-8-9(5-7)19-12(15-10(16)6-14)11(8)13(17)18-2/h7H,3-6H2,1-2H3,(H,15,16)
• InChIKey: KVUGJPXQNROMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD01650650
• PubChem SID: 160990173
• PubChem CID: 3689273

CALCULATED PROPERTIES

• Acid pKa: 10.030153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2199154
• LogD (pH = 7.4): 4.2189617
• Log P: 4.219928
• Molar Refractivity: 75.9341 cm^3
• Polarizability: 28.571037 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%