2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H17N3OS2 — CID 66290130

IUPAC2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCC3CNC3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H17N3OS2/c1-7-8(2)19-13-11(7)12(17)15-10(16-13)6-18-5-9-3-14-4-9/h9,14H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyJUWQLRMCSMLLCI-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.05
Rot. Bonds4

About 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 66290130) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID66290130
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCC3CNC3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H17N3OS2/c1-7-8(2)19-13-11(7)12(17)15-10(16-13)6-18-5-9-3-14-4-9/h9,14H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyJUWQLRMCSMLLCI-UHFFFAOYSA-N
XLogP2.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 66290318
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588659
2-[[azetidin-3-yl(ethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66181530
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535574
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247210
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250194

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 66290130) is 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSCC3CNC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUWQLRMCSMLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-7-8(2)19-13-11(7)12(17)15-10(16-13)6-18-5-9-3-14-4-9/h9,14H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 295.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 66290130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).