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65141-60-8 molecular structure
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3-(2-chlorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

ChemBase ID: 230220
Molecular Formular: C14H9ClN2OS
Molecular Mass: 288.75206
Monoisotopic Mass: 288.0124116
SMILES and InChIs

SMILES:
n1(c(nc2c(c1=O)cccc2)S)c1c(Cl)cccc1
Canonical SMILES:
Sc1nc2ccccc2c(=O)n1c1ccccc1Cl
InChI:
InChI=1S/C14H9ClN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
InChIKey:
TVOUDGWLCFGVOY-UHFFFAOYSA-N

Cite this record

CBID:230220 http://www.chembase.cn/molecule-230220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chlorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
3-(2-chlorophenyl)-2-sulfanylquinazolin-4-one
Synonyms
3-(2-Chloro-phenyl)-2-mercapto-3H-quinazolin-4-one
CAS Number
65141-60-8
MDL Number
MFCD01995808
PubChem SID
164286130
PubChem CID
2063917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03307 external link Add to cart Please log in.
Data Source Data ID
PubChem 2063917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.787344  H Acceptors
H Donor LogD (pH = 5.5) 4.0811615 
LogD (pH = 7.4) 3.2193933  Log P 4.2460313 
Molar Refractivity 80.1373 cm3 Polarizability 29.723686 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
177 - 178°C expand Show data source
Hydrophobicity(logP)
3.498 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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