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

• ChemBase ID: 26867
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H18ClNO3S/c1-3-19-14(18)12-9-5-4-8(2)6-10(9)20-13(12)16-11(17)7-15/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: WZZDTSHULCEHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76981-87-8
• MDL Number: MFCD00782379
• PubChem SID: 160990174
• PubChem CID: 3809144

CALCULATED PROPERTIES

• Acid pKa: 10.029502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5767236
• LogD (pH = 7.4): 4.5757685
• Log P: 4.5767355
• Molar Refractivity: 80.6827 cm^3
• Polarizability: 30.39484 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 4.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%