[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C12H13N3O3S2 — CID 7735649

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCN(C)C(=O)COC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C12H13N3O3S2/c1-15(2)9(16)5-18-10(17)6-20-12-8-3-4-19-11(8)13-7-14-12/h3-4,7H,5-6H2,1-2H3
InChIKeyCLAYRYPMGTVHBE-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.41
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735649) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735649
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCN(C)C(=O)COC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C12H13N3O3S2/c1-15(2)9(16)5-18-10(17)6-20-12-8-3-4-19-11(8)13-7-14-12/h3-4,7H,5-6H2,1-2H3
InChIKeyCLAYRYPMGTVHBE-UHFFFAOYSA-N
XLogP1.41
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735649) is [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is CN(C)C(=O)COC(=O)CSc1ncnc2sccc12.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is CLAYRYPMGTVHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-15(2)9(16)5-18-10(17)6-20-12-8-3-4-19-11(8)13-7-14-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 311.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).