3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

C11H11NO4S — CID 63639862

IUPAC3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccsc2C(=O)O)C1=O
InChIInChI=1S/C11H11NO4S/c1-6-4-8(13)12(10(6)14)5-7-2-3-17-9(7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyMRMHOQDIJWYVFN-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.34
Rot. Bonds3

About 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639862) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639862
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccsc2C(=O)O)C1=O
InChIInChI=1S/C11H11NO4S/c1-6-4-8(13)12(10(6)14)5-7-2-3-17-9(7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyMRMHOQDIJWYVFN-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.34
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-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639862) is 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is CC1CC(=O)N(Cc2ccsc2C(=O)O)C1=O.
What is the InChIKey of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MRMHOQDIJWYVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6-4-8(13)12(10(6)14)5-7-2-3-17-9(7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.34, 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-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).