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

• ChemBase ID: 26868
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)N)CCC(C2)C
• InChI: InChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
• InChIKey: LHOIRLRBNWOTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02341112
• PubChem SID: 160990175
• PubChem CID: 3671991

CALCULATED PROPERTIES

• Acid pKa: 10.187178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0670824
• LogD (pH = 7.4): 3.066418
• Log P: 3.067091
• Molar Refractivity: 72.9872 cm^3
• Polarizability: 26.979645 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.817

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%