3-chloro-N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 239543
• Molecular Formular: C17H14Cl2N2O2S
• Molecular Mass: 381.27626
• Monoisotopic Mass: 380.01530406
• SMILES: c1(C(=O)Nn2c(c(cc2C)C(=O)CCl)C)sc2c(c1Cl)cccc2
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)NC(=O)c1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C17H14Cl2N2O2S/c1-9-7-12(13(22)8-18)10(2)21(9)20-17(23)16-15(19)11-5-3-4-6-14(11)24-16/h3-7H,8H2,1-2H3,(H,20,23)
• InChIKey: LZRMDUQVTDQWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-N-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD06357132
• PubChem SID: 164295453
• PubChem CID: 2502723

CALCULATED PROPERTIES

• Acid pKa: 9.632358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7553263
• LogD (pH = 7.4): 3.7531085
• Log P: 3.7553546
• Molar Refractivity: 99.1483 cm^3
• Polarizability: 37.86462 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.633

Product Information

• Purity: 95%