3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C14H10FNO4S — CID 43132069

IUPAC3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CN1C(=O)CCC1=O
InChIInChI=1S/C14H10FNO4S/c15-8-2-1-3-9-12(8)7(13(21-9)14(19)20)6-16-10(17)4-5-11(16)18/h1-3H,4-6H2,(H,19,20)
InChIKeyCMPTVCVVBIIDIS-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.39
Rot. Bonds3

About 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 43132069) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID43132069
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CN1C(=O)CCC1=O
InChIInChI=1S/C14H10FNO4S/c15-8-2-1-3-9-12(8)7(13(21-9)14(19)20)6-16-10(17)4-5-11(16)18/h1-3H,4-6H2,(H,19,20)
InChIKeyCMPTVCVVBIIDIS-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.39
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-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 43132069) is 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CN1C(=O)CCC1=O.
What is the InChIKey of 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is CMPTVCVVBIIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-8-2-1-3-9-12(8)7(13(21-9)14(19)20)6-16-10(17)4-5-11(16)18/h1-3H,4-6H2,(H,19,20).
What are the key properties of 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43132069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).