3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid

C13H14FNO3S — CID 76996648

IUPAC3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCSCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C13H14FNO3S/c1-19-7-6-15-13(18)10-3-2-9(11(14)8-10)4-5-12(16)17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyAUUWJKUBNSGLKE-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.02
Rot. Bonds6

About 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76996648) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76996648
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCSCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C13H14FNO3S/c1-19-7-6-15-13(18)10-3-2-9(11(14)8-10)4-5-12(16)17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyAUUWJKUBNSGLKE-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid (CID 76996648) is 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid is CSCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is AUUWJKUBNSGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-19-7-6-15-13(18)10-3-2-9(11(14)8-10)4-5-12(16)17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).