2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid

C15H16FNO2S — CID 82885615

IUPAC2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESC[C@@H](NCc1ccc(CC(=O)O)s1)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S/c1-10(11-2-4-12(16)5-3-11)17-9-14-7-6-13(20-14)8-15(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyKSBDYZSQOXUSAD-SNVBAGLBSA-N
MW293.36 g/mol
LogP3.37
Rot. Bonds6

About 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82885615) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82885615
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESC[C@@H](NCc1ccc(CC(=O)O)s1)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S/c1-10(11-2-4-12(16)5-3-11)17-9-14-7-6-13(20-14)8-15(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyKSBDYZSQOXUSAD-SNVBAGLBSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82886720
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid (CID 82885615) is 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid is C[C@@H](NCc1ccc(CC(=O)O)s1)c1ccc(F)cc1.
What is the InChIKey of 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is KSBDYZSQOXUSAD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10(11-2-4-12(16)5-3-11)17-9-14-7-6-13(20-14)8-15(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82885615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).