3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid

C20H17FO2S — CID 54275273

IUPAC3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid
SMILESCSc1cc(C)c(C=C(C(=O)O)C2=CCc3ccccc32)cc1F
InChIInChI=1S/C20H17FO2S/c1-12-9-19(24-2)18(21)11-14(12)10-17(20(22)23)16-8-7-13-5-3-4-6-15(13)16/h3-6,8-11H,7H2,1-2H3,(H,22,23)
InChIKeyRMYXIOAJUDUCKP-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.96
Rot. Bonds4

About 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid

3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid (PubChem CID 54275273) has the molecular formula C20H17FO2S and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid
PubChem CID54275273
Molecular FormulaC20H17FO2S
Molecular Weight340.42 g/mol
Exact Mass340.09
IUPAC Name3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid
SMILESCSc1cc(C)c(C=C(C(=O)O)C2=CCc3ccccc32)cc1F
InChIInChI=1S/C20H17FO2S/c1-12-9-19(24-2)18(21)11-14(12)10-17(20(22)23)16-8-7-13-5-3-4-6-15(13)16/h3-6,8-11H,7H2,1-2H3,(H,22,23)
InChIKeyRMYXIOAJUDUCKP-UHFFFAOYSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.96
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

Sulindac
CID 1548887
Sulindac Sulfone
CID 5472495
Sulindac Sulfide
CID 5352624
Sulindac, (R)-
CID 16046677
Sulindac, (S)-
CID 11245227
(Z)-2'-des-methyl sulindac sulfide
CID 44224199
5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid
CID 5352
trans-Sulindac
CID 1548885
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
2-Desmethylsulindac Sulfide
CID 11688434
(E)-2-(5-Fluoro-1-(4-(trifluoromethylthio)benzylidene)-1H-inden-3-yl)ethanoic acid
CID 25034407
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451433

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid (CID 54275273) is 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid is CSc1cc(C)c(C=C(C(=O)O)C2=CCc3ccccc32)cc1F.
What is the InChIKey of 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid?
The InChIKey is RMYXIOAJUDUCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO2S/c1-12-9-19(24-2)18(21)11-14(12)10-17(20(22)23)16-8-7-13-5-3-4-6-15(13)16/h3-6,8-11H,7H2,1-2H3,(H,22,23).
What are the key properties of 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid?
3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid is sourced from PubChem (CID 54275273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).