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

C15H14N4O2S — CID 664973

IUPACmethyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-21-13(20)9-22-15-12-7-18-19(14(12)16-10-17-15)8-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
InChIKeyRZMXDEOGIGKOAL-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.14
Rot. Bonds5

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

methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 664973) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID664973
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Namemethyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-21-13(20)9-22-15-12-7-18-19(14(12)16-10-17-15)8-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
InChIKeyRZMXDEOGIGKOAL-UHFFFAOYSA-N
XLogP2.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (CID 664973) is methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is RZMXDEOGIGKOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-21-13(20)9-22-15-12-7-18-19(14(12)16-10-17-15)8-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 314.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 664973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).