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374104-63-9 molecular structure
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4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

ChemBase ID: 232459
Molecular Formular: C13H9ClN2S
Molecular Mass: 260.74196
Monoisotopic Mass: 260.01749698
SMILES and InChIs

SMILES:
c12c(csc1ncnc2Cl)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1csc2c1c(Cl)ncn2
InChI:
InChI=1S/C13H9ClN2S/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(14)15-7-16-13/h2-7H,1H3
InChIKey:
IJQIOVCRRZEROH-UHFFFAOYSA-N

Cite this record

CBID:232459 http://www.chembase.cn/molecule-232459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
Synonyms
4-Chloro-5-p-tolyl-thieno[2,3-d]pyrimidine
CAS Number
374104-63-9
MDL Number
MFCD01238585
PubChem SID
164288369
PubChem CID
708732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06735 external link Add to cart Please log in.
Data Source Data ID
PubChem 708732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2780895  LogD (pH = 7.4) 4.278091 
Log P 4.278091  Molar Refractivity 72.0585 cm3
Polarizability 28.720762 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
132 - 134°C expand Show data source
Hydrophobicity(logP)
4.004 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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