2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide

C23H23N5O3S — CID 20937459

IUPAC2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c2n1
InChIInChI=1S/C23H23N5O3S/c1-3-27-14-19-21(26-27)22(30)28(13-16-9-11-18(31-2)12-10-16)23(25-19)32-15-20(29)24-17-7-5-4-6-8-17/h4-12,14H,3,13,15H2,1-2H3,(H,24,29)
InChIKeyXCHRFVKIQCNOLT-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.40
Rot. Bonds8

About 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide

2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide (PubChem CID 20937459) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
PubChem CID20937459
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c2n1
InChIInChI=1S/C23H23N5O3S/c1-3-27-14-19-21(26-27)22(30)28(13-16-9-11-18(31-2)12-10-16)23(25-19)32-15-20(29)24-17-7-5-4-6-8-17/h4-12,14H,3,13,15H2,1-2H3,(H,24,29)
InChIKeyXCHRFVKIQCNOLT-UHFFFAOYSA-N
XLogP3.40
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
N-(2,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937456
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 50789804
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937382
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482
N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937496
2-(6-benzyl-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 50789803
N-(4-methoxyphenyl)-2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanylacetamide
CID 165416995

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide (CID 20937459) is 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide is CCn1cc2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c2n1.
What is the InChIKey of 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
The InChIKey is XCHRFVKIQCNOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-27-14-19-21(26-27)22(30)28(13-16-9-11-18(31-2)12-10-16)23(25-19)32-15-20(29)24-17-7-5-4-6-8-17/h4-12,14H,3,13,15H2,1-2H3,(H,24,29).
What are the key properties of 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide?
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide has a molecular weight of 449.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 20937459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).