[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C17H16N2O5S — CID 8933293

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S/c1-10-5-11(2)19-17(18-10)25-8-16(21)22-7-13(20)12-3-4-14-15(6-12)24-9-23-14/h3-6H,7-9H2,1-2H3
InChIKeyJAPLLPVWNXHVSZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.34
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 8933293) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID8933293
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S/c1-10-5-11(2)19-17(18-10)25-8-16(21)22-7-13(20)12-3-4-14-15(6-12)24-9-23-14/h3-6H,7-9H2,1-2H3
InChIKeyJAPLLPVWNXHVSZ-UHFFFAOYSA-N
XLogP2.34
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 8933293) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is JAPLLPVWNXHVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10-5-11(2)19-17(18-10)25-8-16(21)22-7-13(20)12-3-4-14-15(6-12)24-9-23-14/h3-6H,7-9H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 360.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 8933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).