5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid

C17H9NO4S — CID 168519940

IUPAC5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1
InChIInChI=1S/C17H9NO4S/c19-15-11-3-1-2-4-12(11)16(20)18(15)10-5-6-13-9(7-10)8-14(23-13)17(21)22/h1-8H,(H,21,22)
InChIKeyTXUWSZQYWLEBRB-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.40
Rot. Bonds2

About 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid

5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168519940) has the molecular formula C17H9NO4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID168519940
Molecular FormulaC17H9NO4S
Molecular Weight323.33 g/mol
Exact Mass323.03
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1
InChIInChI=1S/C17H9NO4S/c19-15-11-3-1-2-4-12(11)16(20)18(15)10-5-6-13-9(7-10)8-14(23-13)17(21)22/h1-8H,(H,21,22)
InChIKeyTXUWSZQYWLEBRB-UHFFFAOYSA-N
XLogP3.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid (CID 168519940) is 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is TXUWSZQYWLEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO4S/c19-15-11-3-1-2-4-12(11)16(20)18(15)10-5-6-13-9(7-10)8-14(23-13)17(21)22/h1-8H,(H,21,22).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid?
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168519940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).