ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C17H18N4O2S — CID 172516976

IUPACethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1csc2c1CCN(Cc1cnc3ccnn3c1)C2
InChIInChI=1S/C17H18N4O2S/c1-2-23-17(22)14-11-24-15-10-20(6-4-13(14)15)8-12-7-18-16-3-5-19-21(16)9-12/h3,5,7,9,11H,2,4,6,8,10H2,1H3
InChIKeyKGZDETQNGLTWGO-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.53
Rot. Bonds4

About ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 172516976) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID172516976
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1csc2c1CCN(Cc1cnc3ccnn3c1)C2
InChIInChI=1S/C17H18N4O2S/c1-2-23-17(22)14-11-24-15-10-20(6-4-13(14)15)8-12-7-18-16-3-5-19-21(16)9-12/h3,5,7,9,11H,2,4,6,8,10H2,1H3
InChIKeyKGZDETQNGLTWGO-UHFFFAOYSA-N
XLogP2.53
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 172516976) is ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1csc2c1CCN(Cc1cnc3ccnn3c1)C2.
What is the InChIKey of ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is KGZDETQNGLTWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-23-17(22)14-11-24-15-10-20(6-4-13(14)15)8-12-7-18-16-3-5-19-21(16)9-12/h3,5,7,9,11H,2,4,6,8,10H2,1H3.
What are the key properties of ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 172516976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).