3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid

C16H12N2O5S — CID 752384

IUPAC3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
InChIInChI=1S/C16H12N2O5S/c19-13(20)5-6-18-15(22)10-4-3-9(8-11(10)16(18)23)17-14(21)12-2-1-7-24-12/h1-4,7-8H,5-6H2,(H,17,21)(H,19,20)
InChIKeyVCKIFFNCEBHDOJ-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.07
Rot. Bonds5

About 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid

3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid (PubChem CID 752384) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid
PubChem CID752384
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
InChIInChI=1S/C16H12N2O5S/c19-13(20)5-6-18-15(22)10-4-3-9(8-11(10)16(18)23)17-14(21)12-2-1-7-24-12/h1-4,7-8H,5-6H2,(H,17,21)(H,19,20)
InChIKeyVCKIFFNCEBHDOJ-UHFFFAOYSA-N
XLogP2.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid (CID 752384) is 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O.
What is the InChIKey of 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid?
The InChIKey is VCKIFFNCEBHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-13(20)5-6-18-15(22)10-4-3-9(8-11(10)16(18)23)17-14(21)12-2-1-7-24-12/h1-4,7-8H,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid?
3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid has a molecular weight of 344.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-(thiophene-2-carbonylamino)isoindol-2-yl]propanoic acid is sourced from PubChem (CID 752384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).