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851681-89-5 molecular structure
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5-methyl-6-oxo-N-(1,3,4-thiadiazol-2-yl)-5H,6H,7H-furo[2,3-f]indole-7-carboxamide

ChemBase ID: 162453
Molecular Formular: C14H10N4O3S
Molecular Mass: 314.3192
Monoisotopic Mass: 314.0473612
SMILES and InChIs

SMILES:
c12c(cc3c(c1)occ3)N(C(=O)C2C(=O)Nc1scnn1)C
Canonical SMILES:
O=C(C1c2cc3occc3cc2N(C1=O)C)Nc1nncs1
InChI:
InChI=1S/C14H10N4O3S/c1-18-9-4-7-2-3-21-10(7)5-8(9)11(13(18)20)12(19)16-14-17-15-6-22-14/h2-6,11H,1H3,(H,16,17,19)
InChIKey:
OQMLSKSSPKAKJQ-UHFFFAOYSA-N

Cite this record

CBID:162453 http://www.chembase.cn/molecule-162453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-6-oxo-N-(1,3,4-thiadiazol-2-yl)-5H,6H,7H-furo[2,3-f]indole-7-carboxamide
IUPAC Traditional name
5-methyl-6-oxo-N-(1,3,4-thiadiazol-2-yl)-7H-furo[2,3-f]indole-7-carboxamide
Synonyms
6,7-Dihydro-5-methyl-6-oxo-N-1,3,4-thiadiazol-2-yl-5H-furo[2,3-f]indole-7-carboxamide
BML-288
CAS Number
851681-89-5
PubChem SID
162256588
PubChem CID
11438405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B595880 external link Add to cart
PubChem 11438405 external link
Data Source Data ID Price
TRC
B595880 external link Add to cart Please log in.
Data Source Data ID
PubChem 11438405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7778986  H Acceptors
H Donor LogD (pH = 5.5) -0.99253 
LogD (pH = 7.4) -2.3366363  Log P 0.7235165 
Molar Refractivity 80.9154 cm3 Polarizability 30.323448 Å3
Polar Surface Area 88.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B595880 external link
A potent and selective inhibitor of phosphodiesterase Type II (PDE2). It demonstrated no inhibition of 5-lipoxygenase (5-LO) or cyclooxygenase (COX-1) and is more potent and selective than EHNA (H825550).

REFERENCES

REFERENCES

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  • • Chambers, R.J. et al.: Bioorg. Med. Chem. Lett., 16, 307 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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