1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C14H11ClFNO3S — CID 43092062

IUPAC1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H11ClFNO3S/c15-11-8-4-3-7(16)6-10(8)21-12(11)13(18)17-5-1-2-9(17)14(19)20/h3-4,6,9H,1-2,5H2,(H,19,20)
InChIKeyPWLHERRLLLMGJL-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.38
Rot. Bonds2

About 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43092062) has the molecular formula C14H11ClFNO3S and a molecular weight of 327.76 g/mol. Its IUPAC name is 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43092062
Molecular FormulaC14H11ClFNO3S
Molecular Weight327.76 g/mol
Exact Mass327.01
IUPAC Name1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H11ClFNO3S/c15-11-8-4-3-7(16)6-10(8)21-12(11)13(18)17-5-1-2-9(17)14(19)20/h3-4,6,9H,1-2,5H2,(H,19,20)
InChIKeyPWLHERRLLLMGJL-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 43092062) is 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PWLHERRLLLMGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3S/c15-11-8-4-3-7(16)6-10(8)21-12(11)13(18)17-5-1-2-9(17)14(19)20/h3-4,6,9H,1-2,5H2,(H,19,20).
What are the key properties of 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 327.76 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43092062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).