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

C23H23N5O3S — CID 20937519

IUPAC2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccccc3)c(=O)c2n1
InChIInChI=1S/C23H23N5O3S/c1-3-27-14-18-21(26-27)22(30)28(13-16-9-5-4-6-10-16)23(25-18)32-15-20(29)24-17-11-7-8-12-19(17)31-2/h4-12,14H,3,13,15H2,1-2H3,(H,24,29)
InChIKeyZBHFUWOELIDZIW-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.40
Rot. Bonds8

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

2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 20937519) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID20937519
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccccc3)c(=O)c2n1
InChIInChI=1S/C23H23N5O3S/c1-3-27-14-18-21(26-27)22(30)28(13-16-9-5-4-6-10-16)23(25-18)32-15-20(29)24-17-11-7-8-12-19(17)31-2/h4-12,14H,3,13,15H2,1-2H3,(H,24,29)
InChIKeyZBHFUWOELIDZIW-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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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (CID 20937519) is 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccccc3)c(=O)c2n1.
What is the InChIKey of 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is ZBHFUWOELIDZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-27-14-18-21(26-27)22(30)28(13-16-9-5-4-6-10-16)23(25-18)32-15-20(29)24-17-11-7-8-12-19(17)31-2/h4-12,14H,3,13,15H2,1-2H3,(H,24,29).
What are the key properties of 2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
2-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide 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-(6-benzyl-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 20937519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).