2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide

C23H21N5O3S — CID 3236404

IUPAC2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1OC)c1ccccc1
InChIInChI=1S/C23H21N5O3S/c1-3-13-27(16-9-5-4-6-10-16)20(29)15-32-23-25-21-17(14-24-26-21)22(30)28(23)18-11-7-8-12-19(18)31-2/h3-12,14H,1,13,15H2,2H3,(H,24,26)
InChIKeyXOHXXAUVVMOSNQ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.43
Rot. Bonds8

About 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide

2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 3236404) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide
PubChem CID3236404
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1OC)c1ccccc1
InChIInChI=1S/C23H21N5O3S/c1-3-13-27(16-9-5-4-6-10-16)20(29)15-32-23-25-21-17(14-24-26-21)22(30)28(23)18-11-7-8-12-19(18)31-2/h3-12,14H,1,13,15H2,2H3,(H,24,26)
InChIKeyXOHXXAUVVMOSNQ-UHFFFAOYSA-N
XLogP3.43
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(3-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413694
6-[(3-Fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413705
N-(2-Methoxy-phenyl)-2-(4-oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 655913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3282713
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
N-(3,4-Dimethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593383
6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-5-(1-naphthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616644
5-(4-bromophenyl)-6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616760
N-(5-chloro-2-methoxyphenyl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135831532
6-[1-(3-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164609136
6-[1-(2-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164625902
6-[1-(4-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164628622

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide (CID 3236404) is 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1OC)c1ccccc1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is XOHXXAUVVMOSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-3-13-27(16-9-5-4-6-10-16)20(29)15-32-23-25-21-17(14-24-26-21)22(30)28(23)18-11-7-8-12-19(18)31-2/h3-12,14H,1,13,15H2,2H3,(H,24,26).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 447.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 3236404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).