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

C14H16FNO3S — CID 76996669

IUPAC3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H16FNO3S/c1-20-8-2-7-16-14(19)11-9-10(3-5-12(11)15)4-6-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyMTGFHWUANHFQIF-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.41
Rot. Bonds7

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

3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76996669) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76996669
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H16FNO3S/c1-20-8-2-7-16-14(19)11-9-10(3-5-12(11)15)4-6-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyMTGFHWUANHFQIF-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.41
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'}

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Related Compounds

(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
5-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980674
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
5-amino-2-fluoro-N-(4-methylsulfanylbutyl)benzamide
CID 113487135
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
CID 114129326
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
2-fluoro-N-(5-methylsulfanylpentyl)benzamide
CID 104920148
4-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980672
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid (CID 76996669) is 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid is CSCCCNC(=O)c1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is MTGFHWUANHFQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-20-8-2-7-16-14(19)11-9-10(3-5-12(11)15)4-6-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid?
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).