3,6-dichloro-1-benzothiophene-2-carboxamide

• ChemBase ID: 273142
• Molecular Formular: C9H5Cl2NOS
• Molecular Mass: 246.1131
• Monoisotopic Mass: 244.94689015
• SMILES: c1(sc2c(c1Cl)ccc(c2)Cl)C(=O)N
• Canonical SMILES: Clc1ccc2c(c1)sc(c2Cl)C(=O)N
• InChI: InChI=1S/C9H5Cl2NOS/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H2,12,13)
• InChIKey: XAZABYGIZOUFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3,6-dichloro-1-benzothiophene-2-carboxamide
• Synonyms: 3,6-dichloro-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD11643423
• PubChem SID: 164329052
• PubChem CID: 21822810

CALCULATED PROPERTIES

• Acid pKa: 12.824028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0404396
• LogD (pH = 7.4): 3.040441
• Log P: 3.0404396
• Molar Refractivity: 57.8702 cm^3
• Polarizability: 23.169956 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%