3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid

C14H11FO2S — CID 79050471

IUPAC3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(F)cc(-c2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C14H11FO2S/c1-9-6-10(8-11(15)7-9)13-4-2-12(18-13)3-5-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyFFKUVKJBLDHKHP-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.96
Rot. Bonds3

About 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79050471) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79050471
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(F)cc(-c2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C14H11FO2S/c1-9-6-10(8-11(15)7-9)13-4-2-12(18-13)3-5-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyFFKUVKJBLDHKHP-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331640
1-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]ethanone
CID 79050472
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
(E)-N-(5-fluoro-2-methylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 18277303
(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43555989
(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 107615051

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid (CID 79050471) is 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid is Cc1cc(F)cc(-c2ccc(C=CC(=O)O)s2)c1.
What is the InChIKey of 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FFKUVKJBLDHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-9-6-10(8-11(15)7-9)13-4-2-12(18-13)3-5-14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79050471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).