2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid

C25H15NO5S — CID 139403890

IUPAC2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)o1
InChIInChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-23(22(28)15-4-2-1-3-5-15)21(18)14-6-8-16(9-7-14)24-26-13-19(31-24)25(29)30/h1-13,27H,(H,29,30)
InChIKeyGPEYEDLWPMCAKU-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.86
Rot. Bonds5

About 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid

2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 139403890) has the molecular formula C25H15NO5S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
PubChem CID139403890
Molecular FormulaC25H15NO5S
Molecular Weight441.46 g/mol
Exact Mass441.07
IUPAC Name2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)o1
InChIInChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-23(22(28)15-4-2-1-3-5-15)21(18)14-6-8-16(9-7-14)24-26-13-19(31-24)25(29)30/h1-13,27H,(H,29,30)
InChIKeyGPEYEDLWPMCAKU-UHFFFAOYSA-N
XLogP5.86
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid (CID 139403890) is 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)o1.
What is the InChIKey of 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is GPEYEDLWPMCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-23(22(28)15-4-2-1-3-5-15)21(18)14-6-8-16(9-7-14)24-26-13-19(31-24)25(29)30/h1-13,27H,(H,29,30).
What are the key properties of 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid?
2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 441.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 139403890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).