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

C18H16N2O3S2 — CID 7735739

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCc1ccc(C(=O)COC(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C18H16N2O3S2/c1-2-12-3-5-13(6-4-12)15(21)9-23-16(22)10-25-18-14-7-8-24-17(14)19-11-20-18/h3-8,11H,2,9-10H2,1H3
InChIKeyBVHQIGAIJWYWOS-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.77
Rot. Bonds7

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

[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735739) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735739
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCc1ccc(C(=O)COC(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C18H16N2O3S2/c1-2-12-3-5-13(6-4-12)15(21)9-23-16(22)10-25-18-14-7-8-24-17(14)19-11-20-18/h3-8,11H,2,9-10H2,1H3
InChIKeyBVHQIGAIJWYWOS-UHFFFAOYSA-N
XLogP3.77
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735739) is [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is CCc1ccc(C(=O)COC(=O)CSc2ncnc3sccc23)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is BVHQIGAIJWYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-2-12-3-5-13(6-4-12)15(21)9-23-16(22)10-25-18-14-7-8-24-17(14)19-11-20-18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 372.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).