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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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).