1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C14H12FNO3S — CID 43355476

IUPAC1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H12FNO3S/c15-9-3-1-5-11-8(9)7-12(20-11)13(17)16-6-2-4-10(16)14(18)19/h1,3,5,7,10H,2,4,6H2,(H,18,19)
InChIKeyQXVWEDOUYMZZJX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.73
Rot. Bonds2

About 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43355476) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43355476
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H12FNO3S/c15-9-3-1-5-11-8(9)7-12(20-11)13(17)16-6-2-4-10(16)14(18)19/h1,3,5,7,10H,2,4,6H2,(H,18,19)
InChIKeyQXVWEDOUYMZZJX-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 43355476) is 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QXVWEDOUYMZZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-9-3-1-5-11-8(9)7-12(20-11)13(17)16-6-2-4-10(16)14(18)19/h1,3,5,7,10H,2,4,6H2,(H,18,19).
What are the key properties of 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).