3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid

C13H7NO4S — CID 16785265

IUPAC3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H7NO4S/c15-11-7-3-1-2-4-8(7)12(16)14(11)9-5-6-19-10(9)13(17)18/h1-6H,(H,17,18)
InChIKeyUFICSFXOXHPTBB-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.25
Rot. Bonds2

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

3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid (PubChem CID 16785265) has the molecular formula C13H7NO4S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
PubChem CID16785265
Molecular FormulaC13H7NO4S
Molecular Weight273.27 g/mol
Exact Mass273.01
IUPAC Name3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H7NO4S/c15-11-7-3-1-2-4-8(7)12(16)14(11)9-5-6-19-10(9)13(17)18/h1-6H,(H,17,18)
InChIKeyUFICSFXOXHPTBB-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.25
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 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid (CID 16785265) is 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid is O=C(O)c1sccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is UFICSFXOXHPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4S/c15-11-7-3-1-2-4-8(7)12(16)14(11)9-5-6-19-10(9)13(17)18/h1-6H,(H,17,18).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 16785265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).