methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate

C9H10N4O2S — CID 42103957

IUPACmethyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2C
InChIInChI=1S/C9H10N4O2S/c1-13-8-6(3-12-13)9(11-5-10-8)16-4-7(14)15-2/h3,5H,4H2,1-2H3
InChIKeyDJLSXPIPMHWGOF-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.63
Rot. Bonds3

About methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate

methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 42103957) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID42103957
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2C
InChIInChI=1S/C9H10N4O2S/c1-13-8-6(3-12-13)9(11-5-10-8)16-4-7(14)15-2/h3,5H,4H2,1-2H3
InChIKeyDJLSXPIPMHWGOF-UHFFFAOYSA-N
XLogP0.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (CID 42103957) is methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc2c1cnn2C.
What is the InChIKey of methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is DJLSXPIPMHWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-13-8-6(3-12-13)9(11-5-10-8)16-4-7(14)15-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 238.27 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 42103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).