2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid

C20H12N2O5S — CID 87592547

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
SMILESO=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27)
InChIKeyWAUYOTYEOPYXAC-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.48
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid

2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid (PubChem CID 87592547) has the molecular formula C20H12N2O5S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
PubChem CID87592547
Molecular FormulaC20H12N2O5S
Molecular Weight392.39 g/mol
Exact Mass392.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
SMILESO=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27)
InChIKeyWAUYOTYEOPYXAC-UHFFFAOYSA-N
XLogP3.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid (CID 87592547) is 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid is O=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The InChIKey is WAUYOTYEOPYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 87592547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).