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1239460-83-3 molecular structure
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5-bromo-1H,4H-thieno[2,3-d]pyrimidin-4-one

ChemBase ID: 292876
Molecular Formular: C6H3BrN2OS
Molecular Mass: 231.06982
Monoisotopic Mass: 229.91494573
SMILES and InChIs

SMILES:
O=c1c2c(Br)csc2[nH]cn1
Canonical SMILES:
Brc1csc2c1c(=O)nc[nH]2
InChI:
InChI=1S/C6H3BrN2OS/c7-3-1-11-6-4(3)5(10)8-2-9-6/h1-2H,(H,8,9,10)
InChIKey:
FWUCJJDPOLSFEF-UHFFFAOYSA-N

Cite this record

CBID:292876 http://www.chembase.cn/molecule-292876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H,4H-thieno[2,3-d]pyrimidin-4-one
IUPAC Traditional name
5-bromo-1H-thieno[2,3-d]pyrimidin-4-one
Synonyms
5-Bromothieno[2,3-d]pyrimidin-4(1H)-one
CAS Number
1239460-83-3
PubChem SID
180678407
PubChem CID
59636689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241777 Please log in.
Data Source Data ID
PubChem 59636689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.226889  H Acceptors
H Donor LogD (pH = 5.5) 1.9574658 
LogD (pH = 7.4) 1.9514432  Log P 1.9575431 
Molar Refractivity 46.3545 cm3 Polarizability 16.984352 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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