4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid

C20H11F3N2O4S — CID 58191702

IUPAC4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H11F3N2O4S/c21-20(22,23)19-24-7-12(8-25-19)17-16(18(27)28)11(9-30-17)5-13(26)15-6-10-3-1-2-4-14(10)29-15/h1-4,6-9H,5H2,(H,27,28)
InChIKeyDXYKZNUPVNUBEL-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.09
Rot. Bonds5

About 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid

4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid (PubChem CID 58191702) has the molecular formula C20H11F3N2O4S and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
PubChem CID58191702
Molecular FormulaC20H11F3N2O4S
Molecular Weight432.38 g/mol
Exact Mass432.04
IUPAC Name4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H11F3N2O4S/c21-20(22,23)19-24-7-12(8-25-19)17-16(18(27)28)11(9-30-17)5-13(26)15-6-10-3-1-2-4-14(10)29-15/h1-4,6-9H,5H2,(H,27,28)
InChIKeyDXYKZNUPVNUBEL-UHFFFAOYSA-N
XLogP5.09
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
CID 58337878
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
CID 58337842
1-(1-benzofuran-2-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63091479
2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
CID 58191357
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
CID 58337780
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 58337803
1-(1-benzofuran-2-yl)-2-(6-methoxy-3-pyridinyl)ethanone
CID 114725771
1-(1-benzofuran-2-yl)-2-(2,3-dichlorophenyl)ethanone
CID 107307868
1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552679
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid (CID 58191702) is 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid is O=C(Cc1csc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The InChIKey is DXYKZNUPVNUBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O4S/c21-20(22,23)19-24-7-12(8-25-19)17-16(18(27)28)11(9-30-17)5-13(26)15-6-10-3-1-2-4-14(10)29-15/h1-4,6-9H,5H2,(H,27,28).
What are the key properties of 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).