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

C14H11FO3S — CID 107699473

IUPAC(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OCc1ccsc1
InChIInChI=1S/C14H11FO3S/c15-12-2-3-13(11(7-12)1-4-14(16)17)18-8-10-5-6-19-9-10/h1-7,9H,8H2,(H,16,17)/b4-1+
InChIKeyTWDNUZQCVNBKOC-DAFODLJHSA-N
MW278.30 g/mol
LogP3.56
Rot. Bonds5

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

(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 107699473) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID107699473
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OCc1ccsc1
InChIInChI=1S/C14H11FO3S/c15-12-2-3-13(11(7-12)1-4-14(16)17)18-8-10-5-6-19-9-10/h1-7,9H,8H2,(H,16,17)/b4-1+
InChIKeyTWDNUZQCVNBKOC-DAFODLJHSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-3-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43646383
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 107699473) is (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1OCc1ccsc1.
What is the InChIKey of (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is TWDNUZQCVNBKOC-DAFODLJHSA-N. The full InChI is InChI=1S/C14H11FO3S/c15-12-2-3-13(11(7-12)1-4-14(16)17)18-8-10-5-6-19-9-10/h1-7,9H,8H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107699473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).