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

C27H18O5S — CID 129224053

IUPAC6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C27H18O5S/c1-15-4-2-3-5-21(15)24(29)26-25(22-11-9-19(28)14-23(22)33-26)32-20-10-8-16-12-18(27(30)31)7-6-17(16)13-20/h2-14,28H,1H3,(H,30,31)
InChIKeyUSJXQBSAPGSCMN-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.79
Rot. Bonds5

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

6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid (PubChem CID 129224053) has the molecular formula C27H18O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid
PubChem CID129224053
Molecular FormulaC27H18O5S
Molecular Weight454.50 g/mol
Exact Mass454.09
IUPAC Name6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C27H18O5S/c1-15-4-2-3-5-21(15)24(29)26-25(22-11-9-19(28)14-23(22)33-26)32-20-10-8-16-12-18(27(30)31)7-6-17(16)13-20/h2-14,28H,1H3,(H,30,31)
InChIKeyUSJXQBSAPGSCMN-UHFFFAOYSA-N
XLogP6.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid (CID 129224053) is 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid is Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid?
The InChIKey is USJXQBSAPGSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O5S/c1-15-4-2-3-5-21(15)24(29)26-25(22-11-9-19(28)14-23(22)33-26)32-20-10-8-16-12-18(27(30)31)7-6-17(16)13-20/h2-14,28H,1H3,(H,30,31).
What are the key properties of 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid?
6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 129224053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).