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26903-26-4 molecular structure
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1-(5-methylthiophen-2-yl)-3-phenylprop-2-en-1-one

ChemBase ID: 154824
Molecular Formular: C14H12OS
Molecular Mass: 228.30948
Monoisotopic Mass: 228.060886
SMILES and InChIs

SMILES:
Cc1ccc(s1)C(=O)/C=C/c1ccccc1
Canonical SMILES:
Cc1ccc(s1)C(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C14H12OS/c1-11-7-10-14(16-11)13(15)9-8-12-5-3-2-4-6-12/h2-10H,1H3
InChIKey:
AOUMOFQEBZGSPD-UHFFFAOYSA-N

Cite this record

CBID:154824 http://www.chembase.cn/molecule-154824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-methylthiophen-2-yl)-3-phenylprop-2-en-1-one
IUPAC Traditional name
1-(5-methylthiophen-2-yl)-3-phenylprop-2-en-1-one
Synonyms
1-(5-Methyl-2-thienyl)-3-phenyl-2-Propen-1-one
1-(5-Methyl-thiophen-2-yl)-3-phenyl-propenone
NSC 43067
NSC43067
CAS Number
26903-26-4
MDL Number
MFCD00489751
PubChem SID
162248962
PubChem CID
5355674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N0915 external link Add to cart Please log in.
Data Source Data ID
PubChem 5355674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.951912  H Acceptors
H Donor LogD (pH = 5.5) 4.4490676 
LogD (pH = 7.4) 4.4490676  Log P 4.4490676 
Molar Refractivity 68.8232 cm3 Polarizability 25.764364 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
light yellow to light tan powder expand Show data source
MSDS Link
Download expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H413 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H12OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N0915 external link
Biochem/physiol Actions
NSC43067 is a Cyclin-dependent kinase (Cdk) inhibitor which binds to a novel conserved site on Cdk, presumably the p27 binding pocket. The binding apparently directly induces Cdk1, Cdk2, and Cdk4 protein aggregation. Cdks 1, 2, 4, and 6 are the key Cdks that regulate the cell cycle, and are a target for a cancer treatment. NSC43067 arrests the cell cycle at the G0/G1 phase at lower concentrations and at the G2/M cell cycle phase at higher concentrations. The action appears to be reversible.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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