N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C23H25N5O3S2 — CID 53050735

IUPACN-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccs1
InChIInChI=1S/C23H25N5O3S2/c1-4-28-21-20(15(3)26-28)25-23(27(22(21)30)13-16-9-8-12-32-16)33-14-19(29)24-17-10-6-7-11-18(17)31-5-2/h6-12H,4-5,13-14H2,1-3H3,(H,24,29)
InChIKeyHWGSWASRIYTDRG-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.16
Rot. Bonds9

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

N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 53050735) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID53050735
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccs1
InChIInChI=1S/C23H25N5O3S2/c1-4-28-21-20(15(3)26-28)25-23(27(22(21)30)13-16-9-8-12-32-16)33-14-19(29)24-17-10-6-7-11-18(17)31-5-2/h6-12H,4-5,13-14H2,1-3H3,(H,24,29)
InChIKeyHWGSWASRIYTDRG-UHFFFAOYSA-N
XLogP4.16
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757
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
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 53050514
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
N-(2-ethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375274
N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050344
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
CID 53050493
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 53050735) is N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccs1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is HWGSWASRIYTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-4-28-21-20(15(3)26-28)25-23(27(22(21)30)13-16-9-8-12-32-16)33-14-19(29)24-17-10-6-7-11-18(17)31-5-2/h6-12H,4-5,13-14H2,1-3H3,(H,24,29).
What are the key properties of N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 483.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 53050735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).