7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid

C26H17NO5S — CID 129224052

IUPAC7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)cnc2c1
InChIInChI=1S/C26H17NO5S/c1-14-4-2-3-5-19(14)23(29)25-24(20-9-7-17(28)11-22(20)33-25)32-18-8-6-15-10-16(26(30)31)13-27-21(15)12-18/h2-13,28H,1H3,(H,30,31)
InChIKeyTXVMKDOIAHRZMV-UHFFFAOYSA-N
MW455.49 g/mol
LogP6.19
Rot. Bonds5

About 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid

7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid (PubChem CID 129224052) has the molecular formula C26H17NO5S and a molecular weight of 455.49 g/mol. Its IUPAC name is 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
PubChem CID129224052
Molecular FormulaC26H17NO5S
Molecular Weight455.49 g/mol
Exact Mass455.08
IUPAC Name7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)cnc2c1
InChIInChI=1S/C26H17NO5S/c1-14-4-2-3-5-19(14)23(29)25-24(20-9-7-17(28)11-22(20)33-25)32-18-8-6-15-10-16(26(30)31)13-27-21(15)12-18/h2-13,28H,1H3,(H,30,31)
InChIKeyTXVMKDOIAHRZMV-UHFFFAOYSA-N
XLogP6.19
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid?
The IUPAC name of 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid (CID 129224052) is 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid is Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)cnc2c1.
What is the InChIKey of 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid?
The InChIKey is TXVMKDOIAHRZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO5S/c1-14-4-2-3-5-19(14)23(29)25-24(20-9-7-17(28)11-22(20)33-25)32-18-8-6-15-10-16(26(30)31)13-27-21(15)12-18/h2-13,28H,1H3,(H,30,31).
What are the key properties of 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid?
7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid has a molecular weight of 455.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid is sourced from PubChem (CID 129224052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).