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14080-50-3 | Thieno[2,3-d]pyrimidin-4(1H)-one
CAS No: 14080-50-3 Catalog No: AG001CSS MDL No:MFCD00706456
Product Description
Catalog Number:
AG001CSS
Chemical Name:
Thieno[2,3-d]pyrimidin-4(1H)-one
CAS Number:
14080-50-3
Molecular Formula:
C6H4N2OS
Molecular Weight:
152.1738
MDL Number:
MFCD00706456
IUPAC Name:
3H-thieno[2,3-d]pyrimidin-4-one
InChI:
InChI=1S/C6H4N2OS/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
InChI Key:
JEDVKUHCDPPWNR-UHFFFAOYSA-N
SMILES:
O=c1nc[nH]c2c1ccs2
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
152.004g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
152.171g/mol
Monoisotopic Mass:
152.004g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Thieno[2,3-d]pyrimidinedione derivatives as antibacterial agents. | European journal of medicinal chemistry 20120501 |
| Hydroxybenzothiazoles as new nonsteroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1). | PloS one 20120101 |
| Structural basis for species specific inhibition of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1): computational study and biological validation. | PloS one 20110101 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| 9-Furfuryl-idene-2,3-dimethyl-6,7,8,9-tetrahydro-4H--thieno[2',3':4,5]pyrimidino[1,2-a]pyridin-4-one. | Acta crystallographica. Section E, Structure reports online 20100301 |
| Synthesis and biological evaluation of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) inhibitors based on a thieno[2,3-d]pyrimidin-4(3H)-one core. | Journal of medicinal chemistry 20091112 |
| Diversification of a thieno[2,3-d]pyrimidin-4-one scaffold via regioselective alkylation reactions. | Journal of combinatorial chemistry 20090101 |
| The secretion inhibitor Exo2 perturbs trafficking of Shiga toxin between endosomes and the trans-Golgi network. | The Biochemical journal 20080915 |
| A 3D QSAR model of 17beta-HSD1 inhibitors based on a thieno[2,3-d]pyrimidin-4(3H)-one core applying molecular dynamics simulations and ligand-protein docking. | ChemMedChem 20080301 |
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