3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid

C21H13F3N2O2S — CID 67185332

IUPAC3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C21H13F3N2O2S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-17-19(29-16)18(26-11-25-17)13-4-2-5-14(9-13)20(27)28/h1-7,9-11H,8H2,(H,27,28)
InChIKeyDXVHEBZYTAFDEC-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.67
Rot. Bonds4

About 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid

3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid (PubChem CID 67185332) has the molecular formula C21H13F3N2O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
PubChem CID67185332
Molecular FormulaC21H13F3N2O2S
Molecular Weight414.41 g/mol
Exact Mass414.06
IUPAC Name3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C21H13F3N2O2S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-17-19(29-16)18(26-11-25-17)13-4-2-5-14(9-13)20(27)28/h1-7,9-11H,8H2,(H,27,28)
InChIKeyDXVHEBZYTAFDEC-UHFFFAOYSA-N
XLogP5.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
CID 150084346
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67185361
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
CID 86639192
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
CID 66857601

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid (CID 67185332) is 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid is O=C(O)c1cccc(-c2ncnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid?
The InChIKey is DXVHEBZYTAFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-17-19(29-16)18(26-11-25-17)13-4-2-5-14(9-13)20(27)28/h1-7,9-11H,8H2,(H,27,28).
What are the key properties of 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid?
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 67185332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).