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31485-66-2 molecular structure
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6,7-dimethoxy-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

ChemBase ID: 43655
Molecular Formular: C16H14N2O3S
Molecular Mass: 314.35896
Monoisotopic Mass: 314.07251332
SMILES and InChIs

SMILES:
n1(c(=O)c2c([nH]c1=S)cc(c(c2)OC)OC)c1ccccc1
Canonical SMILES:
COc1cc2c(cc1OC)[nH]c(=S)n(c2=O)c1ccccc1
InChI:
InChI=1S/C16H14N2O3S/c1-20-13-8-11-12(9-14(13)21-2)17-16(22)18(15(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,22)
InChIKey:
DKEYZNUDLQFDAL-UHFFFAOYSA-N

Cite this record

CBID:43655 http://www.chembase.cn/molecule-43655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-dimethoxy-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
IUPAC Traditional name
6,7-dimethoxy-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
Synonyms
6,7-Dimethoxy-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
2,3-Dihydro-6,7-dimethoxy-3-phenyl-2-thioxo-1H-quinazolin-4-one
CAS Number
31485-66-2
MDL Number
MFCD03145974
PubChem SID
162048418
PubChem CID
728875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 728875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.039921  H Acceptors
H Donor LogD (pH = 5.5) 3.2019205 
LogD (pH = 7.4) 3.1184418  Log P 3.203109 
Molar Refractivity 89.3677 cm3 Polarizability 33.655815 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
317 - 319 °C expand Show data source
317-319°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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