(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid

C20H17FO2S — CID 139628499

IUPAC(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)C2=C(C)Cc3ccc(F)cc32)cc1
InChIInChI=1S/C20H17FO2S/c1-12-9-14-5-6-15(21)11-17(14)19(12)18(20(22)23)10-13-3-7-16(24-2)8-4-13/h3-8,10-11H,9H2,1-2H3,(H,22,23)/b18-10+
InChIKeyGDLHKQVGODRDAB-VCHYOVAHSA-N
MW340.42 g/mol
LogP5.05
Rot. Bonds4

About (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid

(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (PubChem CID 139628499) has the molecular formula C20H17FO2S and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
PubChem CID139628499
Molecular FormulaC20H17FO2S
Molecular Weight340.42 g/mol
Exact Mass340.09
IUPAC Name(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)C2=C(C)Cc3ccc(F)cc32)cc1
InChIInChI=1S/C20H17FO2S/c1-12-9-14-5-6-15(21)11-17(14)19(12)18(20(22)23)10-13-3-7-16(24-2)8-4-13/h3-8,10-11H,9H2,1-2H3,(H,22,23)/b18-10+
InChIKeyGDLHKQVGODRDAB-VCHYOVAHSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.05
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 (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid (CID 139628499) is (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid is CSc1ccc(/C=C(/C(=O)O)C2=C(C)Cc3ccc(F)cc32)cc1.
What is the InChIKey of (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is GDLHKQVGODRDAB-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H17FO2S/c1-12-9-14-5-6-15(21)11-17(14)19(12)18(20(22)23)10-13-3-7-16(24-2)8-4-13/h3-8,10-11H,9H2,1-2H3,(H,22,23)/b18-10+.
What are the key properties of (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid?
(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 139628499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).