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164256613 molecular structure
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2-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 200703
Molecular Formular: C16H10O4S
Molecular Mass: 298.3132
Monoisotopic Mass: 298.0299798
SMILES and InChIs

SMILES:
C1(=C(C(=O)c2c(C1=O)cccc2)O)CC(=O)c1sccc1
Canonical SMILES:
O=C(c1cccs1)CC1=C(O)C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C16H10O4S/c17-12(13-6-3-7-21-13)8-11-14(18)9-4-1-2-5-10(9)15(19)16(11)20/h1-7,20H,8H2
InChIKey:
YAEFGOUYMNZEED-UHFFFAOYSA-N

Cite this record

CBID:200703 http://www.chembase.cn/molecule-200703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
2-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]naphthalene-1,4-dione
PubChem SID
164256613
PubChem CID
573970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 573970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.660183  H Acceptors
H Donor LogD (pH = 5.5) 2.159666 
LogD (pH = 7.4) 1.9725908  Log P 2.162658 
Molar Refractivity 79.4811 cm3 Polarizability 29.484488 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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