5,6-Dimethylthieno[2,3-d]pyrimidin-4-one - CAS 18593-44-7

Catalog:	BB014251
Product Name:	5,6-Dimethylthieno[2,3-d]pyrimidin-4-one
CAS:	18593-44-7
Synonyms:	5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one; 5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

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Computed Properties

IUPAC Name:	5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
Description:	5,6-Dimethylthieno[2,3-d]pyrimidin-4-one (CAS# 18593-44-7) is a useful research chemical.
Molecular Weight:	180.23
Molecular Formula:	C8H8N2OS
Canonical SMILES:	CC1=C(SC2=C1C(=O)NC=N2)C
InChI:	InChI=1S/C8H8N2OS/c1-4-5(2)12-8-6(4)7(11)9-3-10-8/h3H,1-2H3,(H,9,10,11)
InChI Key:	QAFMGDDXMIKGEY-UHFFFAOYSA-N
MDL:	MFCD00463622
LogP:	1.60140

Publication Number	Title	Priority Date
US-2018132516-A1	Positive allosteric modulators of sweet taste	20161116
WO-2015114663-A1	Novel thieno [2,3-d]pyrimidin-4(3h)-one compounds with antimycobacterial properties	20140130
EP-2663312-A1	Irak inhibitors and uses thereof	20110110
EP-2663312-B1	Irak inhibitors and uses thereof	20110110
EP-3239154-A1	Irak inhibitors and uses thereof	20110110

PMID	Publication Date	Title	Journal
22591730	20120615	Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening	Bioorganic & medicinal chemistry letters
20494576	20100615	Synthesis, in vitro and in vivo evaluation of [11C]MMTP: a potential PET ligand for mGluR1 receptors	Bioorganic & medicinal chemistry letters
12109045	20020101	Synthesis and activity of phenyl derivatives containing 5,6-dimethylthieno[2,3-d]pyrimidin-4(1H)-one or 4H-pyrimido[5,4-b]indol-4-one heterocyclic system as potential nonsteroidal anti-inflammatory drugs	Arzneimittel-Forschung

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.03573406
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.03573406
Rotatable Bond Count:	0
Topological Polar Surface Area:	69.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5