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

C16H16N4O2S — CID 645916

IUPACpropan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-11(2)22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3
InChIKeyLWSHJISLKCFUMH-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.86
Rot. Bonds5

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

propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 645916) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID645916
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namepropan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-11(2)22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3
InChIKeyLWSHJISLKCFUMH-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
N-ethyl-N-(2-methylprop-2-enyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507640
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate (CID 645916) is propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is CC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is LWSHJISLKCFUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11(2)22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate?
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 328.40 g/mol, XLogP of 2.86, 5 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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 645916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).