3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

C17H15N3O2S — CID 167976709

IUPAC3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C17H15N3O2S/c21-16(22)17(12-4-2-1-3-5-12)7-8-20(10-17)14-13-6-9-23-15(13)19-11-18-14/h1-6,9,11H,7-8,10H2,(H,21,22)
InChIKeyGWYPQAPWRHOCKU-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.92
Rot. Bonds3

About 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 167976709) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID167976709
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C17H15N3O2S/c21-16(22)17(12-4-2-1-3-5-12)7-8-20(10-17)14-13-6-9-23-15(13)19-11-18-14/h1-6,9,11H,7-8,10H2,(H,21,22)
InChIKeyGWYPQAPWRHOCKU-UHFFFAOYSA-N
XLogP2.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (CID 167976709) is 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(c2ncnc3sccc23)C1.
What is the InChIKey of 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GWYPQAPWRHOCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16(22)17(12-4-2-1-3-5-12)7-8-20(10-17)14-13-6-9-23-15(13)19-11-18-14/h1-6,9,11H,7-8,10H2,(H,21,22).
What are the key properties of 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167976709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).