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

C11H11NO4S — CID 61037559

IUPAC3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCc1cc(N2C(=O)CC(C)C2=O)sc1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-5-4-8(17-9(5)11(15)16)12-7(13)3-6(2)10(12)14/h4,6H,3H2,1-2H3,(H,15,16)
InChIKeyKFBUPBSKEPXTPL-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.65
Rot. Bonds2

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

3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid (PubChem CID 61037559) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
PubChem CID61037559
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCc1cc(N2C(=O)CC(C)C2=O)sc1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-5-4-8(17-9(5)11(15)16)12-7(13)3-6(2)10(12)14/h4,6H,3H2,1-2H3,(H,15,16)
InChIKeyKFBUPBSKEPXTPL-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.65
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

5-(2,6-dioxopiperidin-1-yl)-3-methylthiophene-2-carboxylic acid
CID 28930849
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid
CID 16791755
5-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylthiophene-2-carboxylic acid
CID 43437159
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053
5-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-methylthiophene-2-carboxylic acid
CID 43437158
3-methyl-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68518867
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
5-formyl-3-methylthiophene-2-carboxylic acid
CID 82412510
3,5-dimethylthiophene-2-carboxylic acid
CID 819558
1-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pyrazole-4-carboxylic acid
CID 54905266
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
1-(4-bromo-3-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 55139506

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid (CID 61037559) is 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid is Cc1cc(N2C(=O)CC(C)C2=O)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is KFBUPBSKEPXTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-5-4-8(17-9(5)11(15)16)12-7(13)3-6(2)10(12)14/h4,6H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 61037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).