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

C17H18N4O2S — CID 665691

IUPACpropan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-12(2)23-15(22)10-24-17-14-8-20-21(16(14)18-11-19-17)9-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyFKHQYZGGSQNOKA-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.92
Rot. Bonds6

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

propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 665691) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID665691
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namepropan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-12(2)23-15(22)10-24-17-14-8-20-21(16(14)18-11-19-17)9-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyFKHQYZGGSQNOKA-UHFFFAOYSA-N
XLogP2.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
Ethyl 2-[(5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]acetate
CID 2813711
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
[2-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 645281
[2-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 654950
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 665455
ethyl N-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetyl}glycinate
CID 665742
4-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}benzonitrile
CID 665854
4-Benzylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864620
1-Benzyl-4-(4-methyl-benzylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 2045154
N-(4-Acetylamino-phenyl)-2-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 3652913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (CID 665691) is propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is CC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is FKHQYZGGSQNOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12(2)23-15(22)10-24-17-14-8-20-21(16(14)18-11-19-17)9-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 342.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 665691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).