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

C21H19N5O3S — CID 74534824

IUPAC2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccccc3C)N=C21
InChIInChI=1S/C21H19N5O3S/c1-13-7-3-4-8-15(13)23-18(27)12-30-21-24-19-14(20(28)25-21)11-22-26(19)16-9-5-6-10-17(16)29-2/h3-11,14H,12H2,1-2H3,(H,23,27)
InChIKeyFYXUZYCYVKHTLH-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-(2-methylphenyl)acetamide

2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 74534824) 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-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID74534824
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-(2-methylphenyl)acetamide
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccccc3C)N=C21
InChIInChI=1S/C21H19N5O3S/c1-13-7-3-4-8-15(13)23-18(27)12-30-21-24-19-14(20(28)25-21)11-22-26(19)16-9-5-6-10-17(16)29-2/h3-11,14H,12H2,1-2H3,(H,23,27)
InChIKeyFYXUZYCYVKHTLH-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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Related Compounds

2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 74532936
6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one
CID 73451203
N-(2-methoxyphenyl)-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 78497257
N-(2-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetamide
CID 73341020
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 6457970
N-(2,3-dimethylphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53002971
N-(2,3-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27763015
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29312344
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753272

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-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 74534824) is 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1ccccc1N1N=CC2C(=O)N=C(SCC(=O)Nc3ccccc3C)N=C21.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is FYXUZYCYVKHTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-13-7-3-4-8-15(13)23-18(27)12-30-21-24-19-14(20(28)25-21)11-22-26(19)16-9-5-6-10-17(16)29-2/h3-11,14H,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-(2-methylphenyl)acetamide?
2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-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-(2-methylphenyl)acetamide is sourced from PubChem (CID 74534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).