3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid

C13H15NO4S — CID 43437495

IUPAC3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCC(C)C1(C)CC(=O)N(c2ccsc2C(=O)O)C1=O
InChIInChI=1S/C13H15NO4S/c1-7(2)13(3)6-9(15)14(12(13)18)8-4-5-19-10(8)11(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyCOUPERYKOSQTSI-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.37
Rot. Bonds3

About 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid

3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid (PubChem CID 43437495) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid
PubChem CID43437495
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCC(C)C1(C)CC(=O)N(c2ccsc2C(=O)O)C1=O
InChIInChI=1S/C13H15NO4S/c1-7(2)13(3)6-9(15)14(12(13)18)8-4-5-19-10(8)11(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyCOUPERYKOSQTSI-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.37
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-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid (CID 43437495) is 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid is CC(C)C1(C)CC(=O)N(c2ccsc2C(=O)O)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is COUPERYKOSQTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-7(2)13(3)6-9(15)14(12(13)18)8-4-5-19-10(8)11(16)17/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid?
3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 43437495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).