2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid

C24H16FNO6S — CID 129205517

IUPAC2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C24H16FNO6S/c1-12-10-13(25)2-8-17(12)20(28)22-21(18-9-5-15(27)11-19(18)33-22)32-16-6-3-14(4-7-16)26-23(29)24(30)31/h2-11,27H,1H3,(H,26,29)(H,30,31)
InChIKeyDWSDQZNQPBORFL-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.10
Rot. Bonds5

About 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid

2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid (PubChem CID 129205517) has the molecular formula C24H16FNO6S and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid
PubChem CID129205517
Molecular FormulaC24H16FNO6S
Molecular Weight465.46 g/mol
Exact Mass465.07
IUPAC Name2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C24H16FNO6S/c1-12-10-13(25)2-8-17(12)20(28)22-21(18-9-5-15(27)11-19(18)33-22)32-16-6-3-14(4-7-16)26-23(29)24(30)31/h2-11,27H,1H3,(H,26,29)(H,30,31)
InChIKeyDWSDQZNQPBORFL-UHFFFAOYSA-N
XLogP5.10
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid (CID 129205517) is 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid is Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid?
The InChIKey is DWSDQZNQPBORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO6S/c1-12-10-13(25)2-8-17(12)20(28)22-21(18-9-5-15(27)11-19(18)33-22)32-16-6-3-14(4-7-16)26-23(29)24(30)31/h2-11,27H,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid?
2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid has a molecular weight of 465.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 129205517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).