3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid

C13H8N2O3S — CID 61395660

IUPAC3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
SMILESO=C(O)c1cccc(Oc2ncnc3sccc23)c1
InChIInChI=1S/C13H8N2O3S/c16-13(17)8-2-1-3-9(6-8)18-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,16,17)
InChIKeyDFVVGZFHHWGNGN-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.18
Rot. Bonds3

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

3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid (PubChem CID 61395660) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid.

Molecular Properties

Compound Name3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
PubChem CID61395660
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
SMILESO=C(O)c1cccc(Oc2ncnc3sccc23)c1
InChIInChI=1S/C13H8N2O3S/c16-13(17)8-2-1-3-9(6-8)18-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,16,17)
InChIKeyDFVVGZFHHWGNGN-UHFFFAOYSA-N
XLogP3.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid?
The IUPAC name of 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid (CID 61395660) is 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid.
What is the SMILES notation for 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid?
The canonical SMILES for 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid is O=C(O)c1cccc(Oc2ncnc3sccc23)c1.
What is the InChIKey of 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid?
The InChIKey is DFVVGZFHHWGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13(17)8-2-1-3-9(6-8)18-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,16,17).
What are the key properties of 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid?
3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid has a molecular weight of 272.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid is sourced from PubChem (CID 61395660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).