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

C14H9NO4S — CID 63639009

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H9NO4S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-8-5-6-20-11(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyMKLXRZXWEWBFSW-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.24
Rot. Bonds3

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

3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639009) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639009
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H9NO4S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-8-5-6-20-11(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyMKLXRZXWEWBFSW-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.24
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-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid (CID 63639009) is 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MKLXRZXWEWBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-8-5-6-20-11(8)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid?
3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).