3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H16FNO3S — CID 43092515

IUPAC3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-2-15(11-5-3-10(14)4-6-11)12(16)9-19-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyYOUSUIBQAREOTA-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.39
Rot. Bonds7

About 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43092515) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43092515
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-2-15(11-5-3-10(14)4-6-11)12(16)9-19-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyYOUSUIBQAREOTA-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic 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

N-ethyl-N-(4-fluorophenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392511
2-(2,3-dihydroxypropylsulfanyl)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 79683314
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138051
2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353735
N-ethyl-N-(4-fluorophenyl)hexanamide
CID 78806862
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 86906521
N-ethyl-N-(4-fluorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 66137274
N-ethyl-N-(4-fluorophenyl)-3,3-dimethylbutanamide
CID 78806080
N-ethyl-N-(4-fluorophenyl)-4-hydroxypentanamide
CID 79192647
N-ethyl-N-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 55380115
N-ethyl-N-(4-fluorophenyl)-4-methoxybutanamide
CID 78883434
2-(3,4-dihydroxypyrrolidin-1-yl)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 106672010

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43092515) is 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YOUSUIBQAREOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-15(11-5-3-10(14)4-6-11)12(16)9-19-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).