(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid

C15H13FO3S — CID 82543862

IUPAC(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
SMILESCOc1ccc(-c2ccc(/C(C)=C/C(=O)O)s2)cc1F
InChIInChI=1S/C15H13FO3S/c1-9(7-15(17)18)13-5-6-14(20-13)10-3-4-12(19-2)11(16)8-10/h3-8H,1-2H3,(H,17,18)/b9-7+
InChIKeyFFAYAVSGPVMEHZ-VQHVLOKHSA-N
MW292.33 g/mol
LogP4.05
Rot. Bonds4

About (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid

(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid (PubChem CID 82543862) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
PubChem CID82543862
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
SMILESCOc1ccc(-c2ccc(/C(C)=C/C(=O)O)s2)cc1F
InChIInChI=1S/C15H13FO3S/c1-9(7-15(17)18)13-5-6-14(20-13)10-3-4-12(19-2)11(16)8-10/h3-8H,1-2H3,(H,17,18)/b9-7+
InChIKeyFFAYAVSGPVMEHZ-VQHVLOKHSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.05
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

(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
CID 82544152
(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid
CID 82543806
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]butanoic acid
CID 82543076
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
CID 82543525
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
2-(3-fluoro-4-methoxyphenyl)-5-(3-fluoro-5-methoxyphenyl)thiophene
CID 44543106
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid (CID 82543862) is (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid is COc1ccc(-c2ccc(/C(C)=C/C(=O)O)s2)cc1F.
What is the InChIKey of (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid?
The InChIKey is FFAYAVSGPVMEHZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-9(7-15(17)18)13-5-6-14(20-13)10-3-4-12(19-2)11(16)8-10/h3-8H,1-2H3,(H,17,18)/b9-7+.
What are the key properties of (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid?
(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 82543862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).