2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide

C19H21N5O5S — CID 27377590

IUPAC2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc1
InChIInChI=1S/C19H21N5O5S/c1-2-29-15-5-3-13(4-6-15)22-17(25)10-23-12-20-18-16(19(23)26)9-21-24(18)14-7-8-30(27,28)11-14/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyOVBWJJZOVSOFMY-CQSZACIVSA-N
MW431.47 g/mol
LogP0.99
Rot. Bonds6

About 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide

2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 27377590) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID27377590
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc1
InChIInChI=1S/C19H21N5O5S/c1-2-29-15-5-3-13(4-6-15)22-17(25)10-23-12-20-18-16(19(23)26)9-21-24(18)14-7-8-30(27,28)11-14/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyOVBWJJZOVSOFMY-CQSZACIVSA-N
XLogP0.99
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27377552
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 27377556
5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 159431744
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
1-(1,1-dioxothiolan-3-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110210589
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377607
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
N-(2,5-diethoxyphenyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41295505
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
2-(1-cyclopropyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 146148144
ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 7422890

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide (CID 27377590) is 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc1.
What is the InChIKey of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is OVBWJJZOVSOFMY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-2-29-15-5-3-13(4-6-15)22-17(25)10-23-12-20-18-16(19(23)26)9-21-24(18)14-7-8-30(27,28)11-14/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,22,25)/t14-/m1/s1.
What are the key properties of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 431.47 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 27377590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).