4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid

C11H4F3N3O4S — CID 167886535

IUPAC4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3coc(C(F)(F)F)n3)[nH]c(=O)c2s1
InChIInChI=1S/C11H4F3N3O4S/c12-11(13,14)10-16-4(2-21-10)7-15-3-1-5(9(19)20)22-6(3)8(18)17-7/h1-2H,(H,19,20)(H,15,17,18)
InChIKeyAOXNWWVYBAUNJL-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.36
Rot. Bonds2

About 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid

4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 167886535) has the molecular formula C11H4F3N3O4S and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID167886535
Molecular FormulaC11H4F3N3O4S
Molecular Weight331.23 g/mol
Exact Mass330.99
IUPAC Name4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3coc(C(F)(F)F)n3)[nH]c(=O)c2s1
InChIInChI=1S/C11H4F3N3O4S/c12-11(13,14)10-16-4(2-21-10)7-15-3-1-5(9(19)20)22-6(3)8(18)17-7/h1-2H,(H,19,20)(H,15,17,18)
InChIKeyAOXNWWVYBAUNJL-UHFFFAOYSA-N
XLogP2.36
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid (CID 167886535) is 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2nc(-c3coc(C(F)(F)F)n3)[nH]c(=O)c2s1.
What is the InChIKey of 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is AOXNWWVYBAUNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N3O4S/c12-11(13,14)10-16-4(2-21-10)7-15-3-1-5(9(19)20)22-6(3)8(18)17-7/h1-2H,(H,19,20)(H,15,17,18).
What are the key properties of 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 331.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 167886535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).