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

C11H11NO4S — CID 55185086

IUPAC5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)O)s2)C1=O
InChIInChI=1S/C11H11NO4S/c1-6-4-9(13)12(10(6)14)5-7-2-3-8(17-7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyWRHCTHRLOVQGHZ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.34
Rot. Bonds3

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

5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 55185086) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID55185086
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)O)s2)C1=O
InChIInChI=1S/C11H11NO4S/c1-6-4-9(13)12(10(6)14)5-7-2-3-8(17-7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyWRHCTHRLOVQGHZ-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 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 55185086) is 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is CC1CC(=O)N(Cc2ccc(C(=O)O)s2)C1=O.
What is the InChIKey of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is WRHCTHRLOVQGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6-4-9(13)12(10(6)14)5-7-2-3-8(17-7)11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(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 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55185086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).