ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate

C20H20N2O5S — CID 8521947

IUPACethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C20H20N2O5S/c1-4-25-19(24)18-15(14-7-5-6-8-16(14)27-18)10-26-17(23)11-28-20-21-12(2)9-13(3)22-20/h5-9H,4,10-11H2,1-3H3
InChIKeyHVRYVLXESDXWBA-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8521947) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8521947
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C20H20N2O5S/c1-4-25-19(24)18-15(14-7-5-6-8-16(14)27-18)10-26-17(23)11-28-20-21-12(2)9-13(3)22-20/h5-9H,4,10-11H2,1-3H3
InChIKeyHVRYVLXESDXWBA-UHFFFAOYSA-N
XLogP3.85
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8521947) is ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is HVRYVLXESDXWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-25-19(24)18-15(14-7-5-6-8-16(14)27-18)10-26-17(23)11-28-20-21-12(2)9-13(3)22-20/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8521947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).