ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate

C17H17N3O4S — CID 141451297

IUPACethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-16(21)10-15-14-8-9-20(17(14)19-11-18-15)25(22,23)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3
InChIKeyZPAIJEHUVKGAFR-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate

ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate (PubChem CID 141451297) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate
PubChem CID141451297
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Nameethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-16(21)10-15-14-8-9-20(17(14)19-11-18-15)25(22,23)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3
InChIKeyZPAIJEHUVKGAFR-UHFFFAOYSA-N
XLogP2.08
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate (CID 141451297) is ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate is CCOC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate?
The InChIKey is ZPAIJEHUVKGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-24-16(21)10-15-14-8-9-20(17(14)19-11-18-15)25(22,23)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate?
ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate has a molecular weight of 359.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate is sourced from PubChem (CID 141451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).