2,5-bis(thiophen-2-ylmethylidene)cyclopentan-1-one

• ChemBase ID: 154492
• Molecular Formular: C15H12OS2
• Molecular Mass: 272.38518
• Monoisotopic Mass: 272.032957
• SMILES: c1csc(c1)/C=C\1/C(=O)/C(=C\c2sccc2)/CC1
• Canonical SMILES: O=C1/C(=C/c2cccs2)/CC/C/1=C/c1cccs1
• InChI: InChI=1S/C15H12OS2/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h1-4,7-10H,5-6H2
• InChIKey: KPFZCKDPBMGECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(thiophen-2-ylmethylidene)cyclopentan-1-one
• IUPAC Traditional name: 2,5-bis(thiophen-2-ylmethylidene)cyclopentan-1-one
• Synonyms: (2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone; CCT007093

Database IDs

• CAS Number: 176957-55-4
• MDL Number: MFCD00121546
• PubChem SID: 162248631
• PubChem CID: 2314621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9782815
• LogD (pH = 7.4): 4.9782815
• Log P: 4.9782815
• Molar Refractivity: 77.719 cm^3
• Polarizability: 29.12192 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >3 mg/mL
• Apperance: powder, yellow

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H12OS2

DETAILS

Sigma Aldrich - C9369

Biochem/physiol Actions
CCT007093 is an effective PPM1D inhibitor that selectively reduces viability of human tumour cell lines.