5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid

C13H15NO4S — CID 117451512

IUPAC5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2)CCS3(=O)=O)C1
InChIInChI=1S/C13H15NO4S/c15-13(16)10-6-11(14-7-10)8-1-2-12-9(5-8)3-4-19(12,17)18/h1-2,5,10-11,14H,3-4,6-7H2,(H,15,16)
InChIKeyGBKLEHZFNKQWKQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.75
Rot. Bonds2

About 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid

5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117451512) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117451512
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2)CCS3(=O)=O)C1
InChIInChI=1S/C13H15NO4S/c15-13(16)10-6-11(14-7-10)8-1-2-12-9(5-8)3-4-19(12,17)18/h1-2,5,10-11,14H,3-4,6-7H2,(H,15,16)
InChIKeyGBKLEHZFNKQWKQ-UHFFFAOYSA-N
XLogP0.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid (CID 117451512) is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc3c(c2)CCS3(=O)=O)C1.
What is the InChIKey of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is GBKLEHZFNKQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)10-6-11(14-7-10)8-1-2-12-9(5-8)3-4-19(12,17)18/h1-2,5,10-11,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid?
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117451512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).