1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C20H17F2NO2S — CID 3932033

IUPAC1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1F)c1csc2ccccc12
InChIInChI=1S/C20H17F2NO2S/c21-12-7-8-14(16(22)10-12)19(23-9-3-5-17(23)20(24)25)15-11-26-18-6-2-1-4-13(15)18/h1-2,4,6-8,10-11,17,19H,3,5,9H2,(H,24,25)
InChIKeyYELRTRGFUOJRAN-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.82
Rot. Bonds4

About 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3932033) has the molecular formula C20H17F2NO2S and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3932033
Molecular FormulaC20H17F2NO2S
Molecular Weight373.42 g/mol
Exact Mass373.09
IUPAC Name1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1F)c1csc2ccccc12
InChIInChI=1S/C20H17F2NO2S/c21-12-7-8-14(16(22)10-12)19(23-9-3-5-17(23)20(24)25)15-11-26-18-6-2-1-4-13(15)18/h1-2,4,6-8,10-11,17,19H,3,5,9H2,(H,24,25)
InChIKeyYELRTRGFUOJRAN-UHFFFAOYSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.82
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-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3932033) is 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(F)cc1F)c1csc2ccccc12.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YELRTRGFUOJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2S/c21-12-7-8-14(16(22)10-12)19(23-9-3-5-17(23)20(24)25)15-11-26-18-6-2-1-4-13(15)18/h1-2,4,6-8,10-11,17,19H,3,5,9H2,(H,24,25).
What are the key properties of 1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 4.82, 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-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3932033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).