2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C32H37FO5S3 — CID 44546371

IUPAC2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1
InChIInChI=1S/C32H37FO5S3/c1-22-28(19-23-7-10-25(39-2)11-8-23)27-12-9-24(33)20-30(27)29(22)21-32(35)38-17-15-36-14-16-37-31(34)6-4-3-5-26-13-18-40-41-26/h7-12,19-20,26H,3-6,13-18,21H2,1-2H3/b28-19-
InChIKeyGLHKDCRNXBFNLT-USHMODERSA-N
MW616.84 g/mol
LogP8.08
Rot. Bonds15

About 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 44546371) has the molecular formula C32H37FO5S3 and a molecular weight of 616.84 g/mol. Its IUPAC name is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID44546371
Molecular FormulaC32H37FO5S3
Molecular Weight616.84 g/mol
Exact Mass616.18
IUPAC Name2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1
InChIInChI=1S/C32H37FO5S3/c1-22-28(19-23-7-10-25(39-2)11-8-23)27-12-9-24(33)20-30(27)29(22)21-32(35)38-17-15-36-14-16-37-31(34)6-4-3-5-26-13-18-40-41-26/h7-12,19-20,26H,3-6,13-18,21H2,1-2H3/b28-19-
InChIKeyGLHKDCRNXBFNLT-USHMODERSA-N
XLogP8.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Sulindac Sulfide
CID 5352624
(Z)-2'-des-methyl sulindac sulfide
CID 44224199
4-diethoxyphosphoryloxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 25181435
2-Desmethylsulindac Sulfide
CID 11688434
Nitrosulindac
CID 9912721
Sulindac sulfone methyl ester
CID 9952140
5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid
CID 6034911
3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 164626839
3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 164627865
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 73333394
Sulindac Methyl Ester
CID 5372384
5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid
CID 91605

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 44546371) is 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is GLHKDCRNXBFNLT-USHMODERSA-N. The full InChI is InChI=1S/C32H37FO5S3/c1-22-28(19-23-7-10-25(39-2)11-8-23)27-12-9-24(33)20-30(27)29(22)21-32(35)38-17-15-36-14-16-37-31(34)6-4-3-5-26-13-18-40-41-26/h7-12,19-20,26H,3-6,13-18,21H2,1-2H3/b28-19-.
What are the key properties of 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 616.84 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 44546371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).