2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C21H17ClFN5O3S — CID 4056287

IUPAC2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H17ClFN5O3S/c1-2-31-14-6-3-12(4-7-14)25-18(29)11-32-21-26-19-15(10-24-27-19)20(30)28(21)13-5-8-17(23)16(22)9-13/h3-10H,2,11H2,1H3,(H,24,27)(H,25,29)
InChIKeyVBHSTPZAPJYKFW-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.03
Rot. Bonds7

About 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4056287) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4056287
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H17ClFN5O3S/c1-2-31-14-6-3-12(4-7-14)25-18(29)11-32-21-26-19-15(10-24-27-19)20(30)28(21)13-5-8-17(23)16(22)9-13/h3-10H,2,11H2,1H3,(H,24,27)(H,25,29)
InChIKeyVBHSTPZAPJYKFW-UHFFFAOYSA-N
XLogP4.03
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 4056287) is 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is VBHSTPZAPJYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-2-31-14-6-3-12(4-7-14)25-18(29)11-32-21-26-19-15(10-24-27-19)20(30)28(21)13-5-8-17(23)16(22)9-13/h3-10H,2,11H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 473.92 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4056287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).