2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid

C14H17N3O3S — CID 102658086

IUPAC2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1sc2ncnc(N3CC(C)(OCC(=O)O)C3)c2c1C
InChIInChI=1S/C14H17N3O3S/c1-8-9(2)21-13-11(8)12(15-7-16-13)17-5-14(3,6-17)20-4-10(18)19/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyJBHFKQYRFKJERQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.99
Rot. Bonds4

About 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658086) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658086
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1sc2ncnc(N3CC(C)(OCC(=O)O)C3)c2c1C
InChIInChI=1S/C14H17N3O3S/c1-8-9(2)21-13-11(8)12(15-7-16-13)17-5-14(3,6-17)20-4-10(18)19/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyJBHFKQYRFKJERQ-UHFFFAOYSA-N
XLogP1.99
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135103922
2-[1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658055
(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135106797
3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119350896
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid
CID 82901153
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
2-chloroprop-2-enyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24523683
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 114422383
5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
(5S)-5-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 95788188
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658086) is 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid is Cc1sc2ncnc(N3CC(C)(OCC(=O)O)C3)c2c1C.
What is the InChIKey of 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is JBHFKQYRFKJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-9(2)21-13-11(8)12(15-7-16-13)17-5-14(3,6-17)20-4-10(18)19/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 307.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).