[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate

C13H14N6O3S — CID 7983398

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)Cn3cnnn3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H14N6O3S/c1-6-8(3)23-13-10(6)12(21)15-11(16-13)7(2)22-9(20)4-19-5-14-17-18-19/h5,7H,4H2,1-3H3,(H,15,16,21)/t7-/m0/s1
InChIKeyVUJKRAXQABVTLZ-ZETCQYMHSA-N
MW334.36 g/mol
LogP0.89
Rot. Bonds4

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate (PubChem CID 7983398) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate
PubChem CID7983398
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)Cn3cnnn3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H14N6O3S/c1-6-8(3)23-13-10(6)12(21)15-11(16-13)7(2)22-9(20)4-19-5-14-17-18-19/h5,7H,4H2,1-3H3,(H,15,16,21)/t7-/m0/s1
InChIKeyVUJKRAXQABVTLZ-ZETCQYMHSA-N
XLogP0.89
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7625665
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7766047
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 7956639
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
CID 7589364
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7250145
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7647995
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate (CID 7983398) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate is Cc1sc2nc([C@H](C)OC(=O)Cn3cnnn3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate?
The InChIKey is VUJKRAXQABVTLZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-6-8(3)23-13-10(6)12(21)15-11(16-13)7(2)22-9(20)4-19-5-14-17-18-19/h5,7H,4H2,1-3H3,(H,15,16,21)/t7-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate has a molecular weight of 334.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(tetrazol-1-yl)acetate is sourced from PubChem (CID 7983398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).