5-chloro-5-(2-hydroxyphenyl)-2-(thiophene-2-carbonyl)penta-2,4-dienenitrile

• ChemBase ID: 83042
• Molecular Formular: C16H10ClNO2S
• Molecular Mass: 315.7741
• Monoisotopic Mass: 315.01207725
• SMILES: N#C/C(=C\C=C(\c1c(cccc1)O)/Cl)/C(=O)c1cccs1
• Canonical SMILES: N#C/C(=C\C=C(\c1ccccc1O)/Cl)/C(=O)c1cccs1
• InChI: InChI=1S/C16H10ClNO2S/c17-13(12-4-1-2-5-14(12)19)8-7-11(10-18)16(20)15-6-3-9-21-15/h1-9,19H
• InChIKey: DHNIQPQGQWCCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-5-(2-hydroxyphenyl)-2-(thiophene-2-carbonyl)penta-2,4-dienenitrile
• IUPAC Traditional name: 5-chloro-5-(2-hydroxyphenyl)-2-(thiophene-2-carbonyl)penta-2,4-dienenitrile
• Synonyms: 5-chloro-5-(2-hydroxyphenyl)-2-(2-thienylcarbonyl)penta-2,4-dienenitrile

Database IDs

• MDL Number: MFCD09260470
• PubChem SID: 162070161
• PubChem CID: 5709098

CALCULATED PROPERTIES

• Acid pKa: 7.606907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9894185
• LogD (pH = 7.4): 3.7847269
• Log P: 3.9927788
• Molar Refractivity: 85.8362 cm^3
• Polarizability: 31.575993 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true