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885618-31-5 molecular structure
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2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde

ChemBase ID: 67571
Molecular Formular: C11H10ClN3O2S
Molecular Mass: 283.734
Monoisotopic Mass: 283.01822526
SMILES and InChIs

SMILES:
c1(nc2c(c(n1)N1CCOCC1)sc(c2)C=O)Cl
Canonical SMILES:
O=Cc1sc2c(c1)nc(nc2N1CCOCC1)Cl
InChI:
InChI=1S/C11H10ClN3O2S/c12-11-13-8-5-7(6-16)18-9(8)10(14-11)15-1-3-17-4-2-15/h5-6H,1-4H2
InChIKey:
PFAKZIZFIXKDFP-UHFFFAOYSA-N

Cite this record

CBID:67571 http://www.chembase.cn/molecule-67571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde
IUPAC Traditional name
2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde
Synonyms
2-Chloro-4-morpholinothieno-[3,2-d]pyrimidine-6-carbaldehyde
2-Chloro-4-morpholinothieno[3,2-d]pyrimidine-6-carbaldehyde
CAS Number
885618-31-5
MDL Number
MFCD11520864
PubChem SID
162033306
PubChem CID
45789985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5490997  LogD (pH = 7.4) 2.5491035 
Log P 2.5491037  Molar Refractivity 71.3737 cm3
Polarizability 27.169575 Å3 Polar Surface Area 55.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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