2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 231352
• Molecular Formular: C22H23ClN4O3S
• Molecular Mass: 458.96102
• Monoisotopic Mass: 458.1179393
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)c1c(sc2c1CCCC2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)CCCC2
• InChI: InChI=1S/C22H23ClN4O3S/c1-13-19(22(30)27(26(13)2)14-8-4-3-5-9-14)25-20(29)18-15-10-6-7-11-16(15)31-21(18)24-17(28)12-23/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: OSIBXRWNTKKBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide

Database IDs

• MDL Number: MFCD03968063
• PubChem SID: 164287262
• PubChem CID: 3851366

CALCULATED PROPERTIES

• Acid pKa: 10.154888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9641643
• LogD (pH = 7.4): 3.9634504
• Log P: 3.9641733
• Molar Refractivity: 123.4582 cm^3
• Polarizability: 45.261166 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%