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

C25H15NO5S — CID 139404194

IUPAC4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-24(23(28)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-31-26-22(19)25(29)30/h1-13,27H,(H,29,30)
InChIKeyJZXKHDROISMKQB-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.86
Rot. Bonds5

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

4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 139404194) has the molecular formula C25H15NO5S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID139404194
Molecular FormulaC25H15NO5S
Molecular Weight441.46 g/mol
Exact Mass441.07
IUPAC Name4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-24(23(28)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-31-26-22(19)25(29)30/h1-13,27H,(H,29,30)
InChIKeyJZXKHDROISMKQB-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 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 139404194) is 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1nocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JZXKHDROISMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO5S/c27-17-10-11-18-20(12-17)32-24(23(28)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-31-26-22(19)25(29)30/h1-13,27H,(H,29,30).
What are the key properties of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-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 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 139404194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).