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3-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione

ChemBase ID: 340938
Molecular Formular: C20H16N2O2S
Molecular Mass: 348.41824
Monoisotopic Mass: 348.09324876
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(n2c(ncc2)c2cc3c(c4c(C3)cccc4)cc2)C=C1
Canonical SMILES:
O=S1(=O)C=CC(C1)n1ccnc1c1ccc2c(c1)Cc1c2cccc1
InChI:
InChI=1S/C20H16N2O2S/c23-25(24)10-7-17(13-25)22-9-8-21-20(22)15-5-6-19-16(12-15)11-14-3-1-2-4-18(14)19/h1-10,12,17H,11,13H2
InChIKey:
VPGJAAZDBNBKMV-UHFFFAOYSA-N

Cite this record

CBID:340938 http://www.chembase.cn/molecule-340938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione
IUPAC Traditional name
3-[2-(9H-fluoren-2-yl)imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione
Synonyms
1-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(9H-fluoren-2-yl)-1H-imidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.7031  H Acceptors
H Donor LogD (pH = 5.5) 2.406093 
LogD (pH = 7.4) 2.9468036  Log P 2.965244 
Molar Refractivity 108.2876 cm3 Polarizability 39.981907 Å3
Polar Surface Area 51.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -5.12 
Polar Surface Area 51.96 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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