1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C20H18FNO2S — CID 4305332

IUPAC1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccccc1F)c1csc2ccccc12
InChIInChI=1S/C20H18FNO2S/c21-16-8-3-1-7-14(16)19(22-11-5-9-17(22)20(23)24)15-12-25-18-10-4-2-6-13(15)18/h1-4,6-8,10,12,17,19H,5,9,11H2,(H,23,24)
InChIKeyLMWSCFHCWTUXHY-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.68
Rot. Bonds4

About 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4305332) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4305332
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccccc1F)c1csc2ccccc12
InChIInChI=1S/C20H18FNO2S/c21-16-8-3-1-7-14(16)19(22-11-5-9-17(22)20(23)24)15-12-25-18-10-4-2-6-13(15)18/h1-4,6-8,10,12,17,19H,5,9,11H2,(H,23,24)
InChIKeyLMWSCFHCWTUXHY-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4305332) is 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccccc1F)c1csc2ccccc12.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMWSCFHCWTUXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c21-16-8-3-1-7-14(16)19(22-11-5-9-17(22)20(23)24)15-12-25-18-10-4-2-6-13(15)18/h1-4,6-8,10,12,17,19H,5,9,11H2,(H,23,24).
What are the key properties of 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4305332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).