2-chloro-N-(2-chloropyridin-3-yl)-1-benzothiophene-3-carboxamide

• ChemBase ID: 81995
• Molecular Formular: C14H8Cl2N2OS
• Molecular Mass: 323.19712
• Monoisotopic Mass: 321.97343925
• SMILES: s1c(c(c2ccccc12)C(=O)Nc1c(nccc1)Cl)Cl
• Canonical SMILES: Clc1ncccc1NC(=O)c1c(Cl)sc2c1cccc2
• InChI: InChI=1S/C14H8Cl2N2OS/c15-12-9(5-3-7-17-12)18-14(19)11-8-4-1-2-6-10(8)20-13(11)16/h1-7H,(H,18,19)
• InChIKey: BLVILLJBOVNLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloropyridin-3-yl)-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-chloropyridin-3-yl)-1-benzothiophene-3-carboxamide
• Synonyms: N3-(2-chloro-3-pyridyl)-2-chlorobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD00830368
• PubChem SID: 162069114
• PubChem CID: 2777990

CALCULATED PROPERTIES

• Acid pKa: 8.908806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3175745
• LogD (pH = 7.4): 4.305157
• Log P: 4.3177457
• Molar Refractivity: 82.6055 cm^3
• Polarizability: 32.12525 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true