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

C23H23N5O3S — CID 4156710

IUPACN-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2CC)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)28-22(30)18-13-24-27-21(18)26-23(28)32-14-20(29)25-16-9-11-17(12-10-16)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyUXTIONQWTZRDCI-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.80
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 4156710) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID4156710
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2CC)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)28-22(30)18-13-24-27-21(18)26-23(28)32-14-20(29)25-16-9-11-17(12-10-16)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyUXTIONQWTZRDCI-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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 4156710) is N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2CC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is UXTIONQWTZRDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-15-7-5-6-8-19(15)28-22(30)18-13-24-27-21(18)26-23(28)32-14-20(29)25-16-9-11-17(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 N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]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 N-(4-ethoxyphenyl)-2-[[5-(2-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4156710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).