2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C21H19N5O3S — CID 74532936

IUPAC2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccc(C)cc3)N=C21
InChIInChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)23-18(27)12-30-21-24-19-15(20(28)25-21)11-22-26(19)16-5-3-4-6-17(16)29-2/h3-11,15H,12H2,1-2H3,(H,23,27)
InChIKeyNUIZYYGJQRHHGQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 74532936) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID74532936
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccc(C)cc3)N=C21
InChIInChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)23-18(27)12-30-21-24-19-15(20(28)25-21)11-22-26(19)16-5-3-4-6-17(16)29-2/h3-11,15H,12H2,1-2H3,(H,23,27)
InChIKeyNUIZYYGJQRHHGQ-UHFFFAOYSA-N
XLogP3.09
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 74532936) is 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccc(C)cc3)N=C21.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is NUIZYYGJQRHHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)23-18(27)12-30-21-24-19-15(20(28)25-21)11-22-26(19)16-5-3-4-6-17(16)29-2/h3-11,15H,12H2,1-2H3,(H,23,27).
What are the key properties of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 74532936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).