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144143-96-4 molecular structure
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3-[2-butyl-1-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)-1H-imidazol-5-yl]-2-[(thiophen-2-yl)methyl]prop-2-enoic acid

ChemBase ID: 798513
Molecular Formular: C24H26N2O6S2
Molecular Mass: 502.60304
Monoisotopic Mass: 502.12322856
SMILES and InChIs

SMILES:
CS(=O)(=O)OC(=O)c1ccc(cc1)Cn1c(ncc1C=C(Cc1sccc1)C(=O)O)CCCC
Canonical SMILES:
CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OS(=O)(=O)C)C=C(C(=O)O)Cc1cccs1
InChI:
InChI=1S/C24H26N2O6S2/c1-3-4-7-22-25-15-20(13-19(23(27)28)14-21-6-5-12-33-21)26(22)16-17-8-10-18(11-9-17)24(29)32-34(2,30)31/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,27,28)
InChIKey:
YOAXSEIVZNOHAT-UHFFFAOYSA-N

Cite this record

CBID:798513 http://www.chembase.cn/molecule-798513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-butyl-1-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)-1H-imidazol-5-yl]-2-[(thiophen-2-yl)methyl]prop-2-enoic acid
IUPAC Traditional name
3-[2-butyl-3-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
Synonyms
4-((2-butyl-5-(2-carboxy-3-thiophen-2-yl-prop-1-enyl)-imidazol-1-yl)methyl)benzoic acid mesylate
CAS Number
144143-96-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11426 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11426 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.969701  H Acceptors
H Donor LogD (pH = 5.5) 3.449794 
LogD (pH = 7.4) 2.8693843  Log P 3.475868 
Molar Refractivity 130.0636 cm3 Polarizability 50.407272 Å3
Polar Surface Area 115.56 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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