phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C16H12N2O3S2 — CID 7742490

IUPACphenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCC(=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S2/c19-13(11-4-2-1-3-5-11)8-21-14(20)9-23-16-12-6-7-22-15(12)17-10-18-16/h1-7,10H,8-9H2
InChIKeyKWKQUEDZVCQNTK-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.21
Rot. Bonds6

About phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7742490) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Namephenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7742490
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Namephenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCC(=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S2/c19-13(11-4-2-1-3-5-11)8-21-14(20)9-23-16-12-6-7-22-15(12)17-10-18-16/h1-7,10H,8-9H2
InChIKeyKWKQUEDZVCQNTK-UHFFFAOYSA-N
XLogP3.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
[2-(dibenzylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 2449239
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8565787
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951668
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742545
[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735749

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7742490) is phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is O=C(CSc1ncnc2sccc12)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is KWKQUEDZVCQNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-13(11-4-2-1-3-5-11)8-21-14(20)9-23-16-12-6-7-22-15(12)17-10-18-16/h1-7,10H,8-9H2.
What are the key properties of phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 344.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7742490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).