3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid

C15H11NO4S — CID 102533875

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c17-13(18)8-11(12-6-3-7-21-12)16-14(19)9-4-1-2-5-10(9)15(16)20/h1-7,11H,8H2,(H,17,18)
InChIKeyKWEOBIDWUCNXQZ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.56
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid (PubChem CID 102533875) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
PubChem CID102533875
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c17-13(18)8-11(12-6-3-7-21-12)16-14(19)9-4-1-2-5-10(9)15(16)20/h1-7,11H,8H2,(H,17,18)
InChIKeyKWEOBIDWUCNXQZ-UHFFFAOYSA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Acetylthiophen-3-yl)methyl]-1h-isoindole-1,3(2h)-dione
CID 778779
3-Hydroxy-2-(2-thienylmethyl)-1-isoindolinone
CID 4616003
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl thiophene-2-carboxylate
CID 895701
4-Methyl-2-(2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 53392514
(2S)-3-(1-benzothiophen-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 76328373
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 145950931
2-(2-Carboxy-1-thiophen-2-ylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 145974534
2-{[5-Ethyl-2-(ethylsulfanyl)-3-thienyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 726978
2-[2-(2-thienyl)ethyl]-1H-Isoindole-1,3(2H)-dione
CID 21784644
(1,3-Dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
CID 3949218
2-(Thiophen-2-ylmethyl)isoindoline-1,3-dione
CID 3354154
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(thiophen-3-yl)acetate
CID 10446752

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid (CID 102533875) is 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(c1cccs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid?
The InChIKey is KWEOBIDWUCNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-13(18)8-11(12-6-3-7-21-12)16-14(19)9-4-1-2-5-10(9)15(16)20/h1-7,11H,8H2,(H,17,18).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.56, 4 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)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 102533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).