ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

C16H16N4O4S — CID 136637717

IUPACethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16N4O4S/c1-3-24-13(21)9-25-16-18-14-12(15(22)19-16)8-17-20(14)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19,22)
InChIKeyJTWLUJMNNSDUCX-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate

ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (PubChem CID 136637717) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
PubChem CID136637717
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Nameethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16N4O4S/c1-3-24-13(21)9-25-16-18-14-12(15(22)19-16)8-17-20(14)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19,22)
InChIKeyJTWLUJMNNSDUCX-UHFFFAOYSA-N
XLogP1.77
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136637692
diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 136637697
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 136637689
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 135847534
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate (CID 136637717) is ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
The InChIKey is JTWLUJMNNSDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-24-13(21)9-25-16-18-14-12(15(22)19-16)8-17-20(14)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate?
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate has a molecular weight of 360.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 136637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).