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14080-50-3 molecular structure
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3H,4H-thieno[2,3-d]pyrimidin-4-one

ChemBase ID: 84924
Molecular Formular: C6H4N2OS
Molecular Mass: 152.17376
Monoisotopic Mass: 152.00443376
SMILES and InChIs

SMILES:
[nH]1cnc2c(c1=O)ccs2
Canonical SMILES:
O=c1[nH]cnc2c1ccs2
InChI:
InChI=1S/C6H4N2OS/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
InChIKey:
JEDVKUHCDPPWNR-UHFFFAOYSA-N

Cite this record

CBID:84924 http://www.chembase.cn/molecule-84924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3H,4H-thieno[2,3-d]pyrimidin-4-one
IUPAC Traditional name
3H-thieno[2,3-d]pyrimidin-4-one
Synonyms
4-Hydroxythieno[2,3-d]pyrimidine
Thieno[2,3-d]pyrimidin-4(1H)-one
Thieno[2,3-d]pyrimidin-4(3H)one
Thieno[2,3-d]pyrimidin-4(3H)-one
3H,4H-thieno[2,3-d]pyrimidin-4-one
CAS Number
14080-50-3
MDL Number
MFCD00706456
PubChem SID
162072040
PubChem CID
2808547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2808547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.880676  H Acceptors
H Donor LogD (pH = 5.5) 0.6700973 
LogD (pH = 7.4) 0.66999185  Log P 0.6711797 
Molar Refractivity 39.1651 cm3 Polarizability 13.748697 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.124 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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