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2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

C22H22FN5O2S2 — CID 53050738

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3cccs3)c(=O)c21
InChIInChI=1S/C22H22FN5O2S2/c1-4-28-20-19(14(3)26-28)25-22(27(21(20)30)11-16-6-5-9-31-16)32-12-18(29)24-15-8-7-13(2)17(23)10-15/h5-10H,4,11-12H2,1-3H3,(H,24,29)
InChIKeyLZQUDLWXBNZDAE-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.21
Rot. Bonds7

About 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 53050738) has the molecular formula C22H22FN5O2S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID53050738
Molecular FormulaC22H22FN5O2S2
Molecular Weight471.58 g/mol
Exact Mass471.12
IUPAC Name2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3cccs3)c(=O)c21
InChIInChI=1S/C22H22FN5O2S2/c1-4-28-20-19(14(3)26-28)25-22(27(21(20)30)11-16-6-5-9-31-16)32-12-18(29)24-15-8-7-13(2)17(23)10-15/h5-10H,4,11-12H2,1-3H3,(H,24,29)
InChIKeyLZQUDLWXBNZDAE-UHFFFAOYSA-N
XLogP4.21
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 53050738) is 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3cccs3)c(=O)c21.
What is the InChIKey of 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is LZQUDLWXBNZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S2/c1-4-28-20-19(14(3)26-28)25-22(27(21(20)30)11-16-6-5-9-31-16)32-12-18(29)24-15-8-7-13(2)17(23)10-15/h5-10H,4,11-12H2,1-3H3,(H,24,29).
What are the key properties of 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 471.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 53050738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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