ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate

C12H11N5O2S — CID 2808615

IUPACethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sccc23)c1N
InChIInChI=1S/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3
InChIKeyCZCRNASMEPAFJB-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.64
Rot. Bonds3

About ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate

ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate (PubChem CID 2808615) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate
PubChem CID2808615
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Nameethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sccc23)c1N
InChIInChI=1S/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3
InChIKeyCZCRNASMEPAFJB-UHFFFAOYSA-N
XLogP1.64
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate (CID 2808615) is ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3sccc23)c1N.
What is the InChIKey of ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate?
The InChIKey is CZCRNASMEPAFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3.
What are the key properties of ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate?
ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2808615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).