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MFCD09040610 molecular structure
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7-bromo-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

ChemBase ID: 280063
Molecular Formular: C14H9BrN2OS
Molecular Mass: 333.20306
Monoisotopic Mass: 331.96189592
SMILES and InChIs

SMILES:
n1(c(nc2c(c1=O)ccc(c2)Br)S)c1ccccc1
Canonical SMILES:
Brc1ccc2c(c1)nc(n(c2=O)c1ccccc1)S
InChI:
InChI=1S/C14H9BrN2OS/c15-9-6-7-11-12(8-9)16-14(19)17(13(11)18)10-4-2-1-3-5-10/h1-8H,(H,16,19)
InChIKey:
CAENOHJWQXINSO-UHFFFAOYSA-N

Cite this record

CBID:280063 http://www.chembase.cn/molecule-280063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
7-bromo-3-phenyl-2-sulfanylquinazolin-4-one
Synonyms
7-bromo-2-mercapto-3-phenylquinazolin-4(3H)-one
MDL Number
MFCD09040610
PubChem SID
180665594
PubChem CID
16228677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87101 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.78901  H Acceptors
H Donor LogD (pH = 5.5) 4.246376 
LogD (pH = 7.4) 3.3844838  Log P 4.410739 
Molar Refractivity 82.9553 cm3 Polarizability 30.590555 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.343 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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