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

• ChemBase ID: 26874
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C12H14ClNO3S/c1-17-12(16)10-7-4-2-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
• InChIKey: DNHJHAGGYDWGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00610983
• PubChem SID: 160990181
• PubChem CID: 768587

CALCULATED PROPERTIES

• Acid pKa: 10.032574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9328964
• LogD (pH = 7.4): 3.931948
• Log P: 3.9329085
• Molar Refractivity: 71.3855 cm^3
• Polarizability: 26.749735 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.518

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%