diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate

C23H22N4O5S — CID 122190839

IUPACdiethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22N4O5S/c1-5-31-22(29)17-13(3)18(23(30)32-6-2)33-21(17)26-14(4)25-19-16(20(26)28)12-24-27(19)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3
InChIKeyYEMDUFHIOBLJRA-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.60
Rot. Bonds6

About diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate (PubChem CID 122190839) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
PubChem CID122190839
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Namediethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22N4O5S/c1-5-31-22(29)17-13(3)18(23(30)32-6-2)33-21(17)26-14(4)25-19-16(20(26)28)12-24-27(19)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3
InChIKeyYEMDUFHIOBLJRA-UHFFFAOYSA-N
XLogP3.60
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate (CID 122190839) is diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate?
The InChIKey is YEMDUFHIOBLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-5-31-22(29)17-13(3)18(23(30)32-6-2)33-21(17)26-14(4)25-19-16(20(26)28)12-24-27(19)15-10-8-7-9-11-15/h7-12H,5-6H2,1-4H3.
What are the key properties of diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 122190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).