3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid

C14H14FNO2S — CID 55108031

IUPAC3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H14FNO2S/c1-8-3-6-13(19-8)9(2)16-12-5-4-10(14(17)18)7-11(12)15/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyVBYRGRHZPYLNHV-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.07
Rot. Bonds4

About 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid

3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid (PubChem CID 55108031) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
PubChem CID55108031
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H14FNO2S/c1-8-3-6-13(19-8)9(2)16-12-5-4-10(14(17)18)7-11(12)15/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyVBYRGRHZPYLNHV-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 61335160
4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
2-chloro-6-[1-(5-methylthiophen-2-yl)ethylamino]pyridine-4-carboxylic acid
CID 61477326
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 61471765
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid (CID 55108031) is 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid is Cc1ccc(C(C)Nc2ccc(C(=O)O)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is VBYRGRHZPYLNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-8-3-6-13(19-8)9(2)16-12-5-4-10(14(17)18)7-11(12)15/h3-7,9,16H,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid?
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 55108031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).