2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C23H23N5O3S — CID 46857293

IUPAC2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)25-20(29)14-32-23-26-21-18(13-24-27-21)22(30)28(23)16-9-11-17(12-10-16)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyTVELASYBHNLTPH-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.80
Rot. Bonds8

About 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 46857293) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
PubChem CID46857293
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)25-20(29)14-32-23-26-21-18(13-24-27-21)22(30)28(23)16-9-11-17(12-10-16)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyTVELASYBHNLTPH-UHFFFAOYSA-N
XLogP3.80
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 46857308
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 18560240
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 1272985
N-[(2R)-1-hydroxypropan-2-yl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 40612898

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 46857293) is 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The InChIKey is TVELASYBHNLTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)25-20(29)14-32-23-26-21-18(13-24-27-21)22(30)28(23)16-9-11-17(12-10-16)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,24,27)(H,25,29).
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 449.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 46857293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).