(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid

C13H14FNO3S — CID 104781384

IUPAC(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCSCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14FNO3S/c1-19-7-6-12(16)15-10-3-4-11(14)9(8-10)2-5-13(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-2+
InChIKeyWVKIKLSLKBCIQQ-GORDUTHDSA-N
MW283.32 g/mol
LogP2.62
Rot. Bonds6

About (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 104781384) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID104781384
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCSCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14FNO3S/c1-19-7-6-12(16)15-10-3-4-11(14)9(8-10)2-5-13(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-2+
InChIKeyWVKIKLSLKBCIQQ-GORDUTHDSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid (CID 104781384) is (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid is CSCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is WVKIKLSLKBCIQQ-GORDUTHDSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-19-7-6-12(16)15-10-3-4-11(14)9(8-10)2-5-13(17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).