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142465-09-6 molecular structure
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3,5-diphenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

ChemBase ID: 229991
Molecular Formular: C18H12N2OS2
Molecular Mass: 336.43068
Monoisotopic Mass: 336.03910501
SMILES and InChIs

SMILES:
c12c(nc(n(c1=O)c1ccccc1)S)scc2c1ccccc1
Canonical SMILES:
Sc1nc2scc(c2c(=O)n1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H12N2OS2/c21-17-15-14(12-7-3-1-4-8-12)11-23-16(15)19-18(22)20(17)13-9-5-2-6-10-13/h1-11H,(H,19,22)
InChIKey:
JWFKCKHXCWRVDN-UHFFFAOYSA-N

Cite this record

CBID:229991 http://www.chembase.cn/molecule-229991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diphenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
IUPAC Traditional name
3,5-diphenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
Synonyms
2-Mercapto-3,5-diphenyl-3H-thieno[2,3-d]pyrimidin-4-one
CAS Number
142465-09-6
MDL Number
MFCD00706262
PubChem SID
164285901
PubChem CID
760034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02999 external link Add to cart Please log in.
Data Source Data ID
PubChem 760034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.022721  H Acceptors
H Donor LogD (pH = 5.5) 5.131445 
LogD (pH = 7.4) 4.274512  Log P 5.2356496 
Molar Refractivity 96.7344 cm3 Polarizability 37.486 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.43 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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