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

C14H9NO4S — CID 43345969

IUPAC3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)N(c1ccsc1C(=O)O)C2=O
InChIInChI=1S/C14H9NO4S/c1-7-2-3-8-9(6-7)13(17)15(12(8)16)10-4-5-20-11(10)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyBQPLUHPLUZNEID-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.56
Rot. Bonds2

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

3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid (PubChem CID 43345969) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
PubChem CID43345969
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)N(c1ccsc1C(=O)O)C2=O
InChIInChI=1S/C14H9NO4S/c1-7-2-3-8-9(6-7)13(17)15(12(8)16)10-4-5-20-11(10)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyBQPLUHPLUZNEID-UHFFFAOYSA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.56
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-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 16785265
2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23852827
3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
CID 43345970
2-hydroxy-6-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 151179339
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 103499573
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(2-amino-5-chlorophenyl)-5-methylisoindole-1,3-dione
CID 43345930
2-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 61263948
2-(2,5-dibromophenyl)-5-methylisoindole-1,3-dione
CID 17132722
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 43437495

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid (CID 43345969) is 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid is Cc1ccc2c(c1)C(=O)N(c1ccsc1C(=O)O)C2=O.
What is the InChIKey of 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is BQPLUHPLUZNEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c1-7-2-3-8-9(6-7)13(17)15(12(8)16)10-4-5-20-11(10)14(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid?
3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 43345969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).