4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid

C20H11F2NO4S — CID 58191111

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H11F2NO4S/c21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-6,8-9H,7H2,(H,25,26)
InChIKeyDGBUKNNBKLFCEF-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.96
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191111) has the molecular formula C20H11F2NO4S and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID58191111
Molecular FormulaC20H11F2NO4S
Molecular Weight399.37 g/mol
Exact Mass399.04
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H11F2NO4S/c21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-6,8-9H,7H2,(H,25,26)
InChIKeyDGBUKNNBKLFCEF-UHFFFAOYSA-N
XLogP4.96
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid (CID 58191111) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid is O=C(Cc1csc(-c2ccc(F)cc2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is DGBUKNNBKLFCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO4S/c21-11-5-6-12(13(22)8-11)18-17(20(25)26)10(9-28-18)7-15(24)19-23-14-3-1-2-4-16(14)27-19/h1-6,8-9H,7H2,(H,25,26).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(2,4-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).