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

C18H19N5O5S — CID 136637678

IUPACethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O5S/c1-3-28-15(25)9-19-14(24)10-29-18-21-16-13(17(26)22-18)8-20-23(16)11-4-6-12(27-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,19,24)(H,21,22,26)
InChIKeyULUNDSOLNFVILQ-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.89
Rot. Bonds8

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

ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 136637678) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
PubChem CID136637678
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Nameethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O5S/c1-3-28-15(25)9-19-14(24)10-29-18-21-16-13(17(26)22-18)8-20-23(16)11-4-6-12(27-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,19,24)(H,21,22,26)
InChIKeyULUNDSOLNFVILQ-UHFFFAOYSA-N
XLogP0.89
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
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-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136637692
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 136960038
ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135534196
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate (CID 136637678) is ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2c(cnn2-c2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is ULUNDSOLNFVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-3-28-15(25)9-19-14(24)10-29-18-21-16-13(17(26)22-18)8-20-23(16)11-4-6-12(27-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,19,24)(H,21,22,26).
What are the key properties of ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 417.45 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 136637678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).