3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid

C11H11NO4S — CID 103499573

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCC1C(=O)N(c2ccsc2C(=O)O)C(=O)C1C
InChIInChI=1S/C11H11NO4S/c1-5-6(2)10(14)12(9(5)13)7-3-4-17-8(7)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyKPNMKZNUWIIAMS-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.59
Rot. Bonds2

About 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid

3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid (PubChem CID 103499573) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
PubChem CID103499573
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
SMILESCC1C(=O)N(c2ccsc2C(=O)O)C(=O)C1C
InChIInChI=1S/C11H11NO4S/c1-5-6(2)10(14)12(9(5)13)7-3-4-17-8(7)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyKPNMKZNUWIIAMS-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
CID 43345970
3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 16785265
3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 43345969
3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 43437495
3-boronothiophene-2-carboxylic acid
CID 45074560
sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid
CID 67624152
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 112750110
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-morpholin-4-ylthiophene-2-carboxylic acid;hydrochloride
CID 142792123
3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
CID 114512714
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid (CID 103499573) is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid is CC1C(=O)N(c2ccsc2C(=O)O)C(=O)C1C.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is KPNMKZNUWIIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-5-6(2)10(14)12(9(5)13)7-3-4-17-8(7)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid?
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 103499573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).