ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

C16H16N4O2S — CID 655144

IUPACethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C16H16N4O2S/c1-3-22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyXUVHWWHRMKGYMV-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 655144) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID655144
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C16H16N4O2S/c1-3-22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyXUVHWWHRMKGYMV-UHFFFAOYSA-N
XLogP2.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (CID 655144) is ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is XUVHWWHRMKGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 328.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 655144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).