2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid

C18H16N2O2S — CID 164621277

IUPAC2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIInChI=1S/C18H16N2O2S/c21-18(22)13-6-5-12(9-14(13)11-3-1-2-4-11)16-17-15(7-8-23-17)19-10-20-16/h5-11H,1-4H2,(H,21,22)
InChIKeyOKIHVJIMTWMQNF-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.71
Rot. Bonds3

About 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid

2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid (PubChem CID 164621277) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid
PubChem CID164621277
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIInChI=1S/C18H16N2O2S/c21-18(22)13-6-5-12(9-14(13)11-3-1-2-4-11)16-17-15(7-8-23-17)19-10-20-16/h5-11H,1-4H2,(H,21,22)
InChIKeyOKIHVJIMTWMQNF-UHFFFAOYSA-N
XLogP4.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid?
The IUPAC name of 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid (CID 164621277) is 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid?
The canonical SMILES for 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid is O=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid?
The InChIKey is OKIHVJIMTWMQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-18(22)13-6-5-12(9-14(13)11-3-1-2-4-11)16-17-15(7-8-23-17)19-10-20-16/h5-11H,1-4H2,(H,21,22).
What are the key properties of 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid?
2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid has a molecular weight of 324.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid is sourced from PubChem (CID 164621277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).