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120385-96-8 molecular structure
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methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate

ChemBase ID: 164656
Molecular Formular: C26H26ClNO4S2
Molecular Mass: 516.07194
Monoisotopic Mass: 515.099178
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)C(SCCC(=O)OC)SCCC(=O)OC)Cl
Canonical SMILES:
COC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)OC
InChI:
InChI=1S/C26H26ClNO4S2/c1-31-24(29)12-14-33-26(34-15-13-25(30)32-2)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3/b10-6+
InChIKey:
CODRIEDIPRVYFV-UXBLZVDNSA-N

Cite this record

CBID:164656 http://www.chembase.cn/molecule-164656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate
IUPAC Traditional name
methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate
Synonyms
(E)-3,3'-[[[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]methylene]bis(thio)]bis-propanoic Acid Dimethyl Ester
3,3'-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]methylene]bis(thio)]bis-propanoic Acid 1,1'-Dimethyl Ester
CAS Number
120385-96-8
PubChem SID
162258791
PubChem CID
10029515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C381395 external link Add to cart
PubChem 10029515 external link
Data Source Data ID Price
TRC
C381395 external link Add to cart Please log in.
Data Source Data ID
PubChem 10029515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.577925  LogD (pH = 7.4) 6.5797925 
Log P 6.5798163  Molar Refractivity 140.4424 cm3
Polarizability 56.220886 Å3 Polar Surface Area 65.49 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C381395 external link
Intermediate in the preparation of MK-571.

REFERENCES

REFERENCES

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  • • Zamboni, R., et al.: J. Med. Chem., 35, 3832 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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