3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid

C14H11FN2O2S — CID 77017392

IUPAC3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CSc2ccncn2)ccc1F
InChIInChI=1S/C14H11FN2O2S/c15-12-3-1-10(7-11(12)2-4-14(18)19)8-20-13-5-6-16-9-17-13/h1-7,9H,8H2,(H,18,19)
InChIKeyYHKZXOVANFICEC-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77017392) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID77017392
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CSc2ccncn2)ccc1F
InChIInChI=1S/C14H11FN2O2S/c15-12-3-1-10(7-11(12)2-4-14(18)19)8-20-13-5-6-16-9-17-13/h1-7,9H,8H2,(H,18,19)
InChIKeyYHKZXOVANFICEC-UHFFFAOYSA-N
XLogP3.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
CID 76996052
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
3-(2-fluoro-5-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177447
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 55226709
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
3-(5-fluoro-2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177433
3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908766

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 77017392) is 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(CSc2ccncn2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is YHKZXOVANFICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-12-3-1-10(7-11(12)2-4-14(18)19)8-20-13-5-6-16-9-17-13/h1-7,9H,8H2,(H,18,19).
What are the key properties of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).