1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C15H14FNO2S — CID 46873000

IUPAC1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C15H14FNO2S/c16-12-3-1-10(2-4-12)14-6-5-13(20-14)9-17-7-11(8-17)15(18)19/h1-6,11H,7-9H2,(H,18,19)
InChIKeyHNTXWJKFNYAPNT-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.07
Rot. Bonds4

About 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 46873000) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID46873000
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C15H14FNO2S/c16-12-3-1-10(2-4-12)14-6-5-13(20-14)9-17-7-11(8-17)15(18)19/h1-6,11H,7-9H2,(H,18,19)
InChIKeyHNTXWJKFNYAPNT-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 46873000) is 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(F)cc3)s2)C1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HNTXWJKFNYAPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-12-3-1-10(2-4-12)14-6-5-13(20-14)9-17-7-11(8-17)15(18)19/h1-6,11H,7-9H2,(H,18,19).
What are the key properties of 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46873000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).