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

C36H45FO7S3 — CID 44546435

IUPAC2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1
InChIInChI=1S/C36H45FO7S3/c1-26-32(23-27-7-10-29(45-2)11-8-27)31-12-9-28(37)24-34(31)33(26)25-36(39)44-21-19-42-17-15-40-14-16-41-18-20-43-35(38)6-4-3-5-30-13-22-46-47-30/h7-12,23-24,30H,3-6,13-22,25H2,1-2H3/b32-23-
InChIKeyPSSQASOIHGPNBK-SJIPCVTESA-N
MW704.95 g/mol
LogP8.12
Rot. Bonds21

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

2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 44546435) has the molecular formula C36H45FO7S3 and a molecular weight of 704.95 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID44546435
Molecular FormulaC36H45FO7S3
Molecular Weight704.95 g/mol
Exact Mass704.23
IUPAC Name2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1
InChIInChI=1S/C36H45FO7S3/c1-26-32(23-27-7-10-29(45-2)11-8-27)31-12-9-28(37)24-34(31)33(26)25-36(39)44-21-19-42-17-15-40-14-16-41-18-20-43-35(38)6-4-3-5-30-13-22-46-47-30/h7-12,23-24,30H,3-6,13-22,25H2,1-2H3/b32-23-
InChIKeyPSSQASOIHGPNBK-SJIPCVTESA-N
XLogP8.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.95
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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

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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-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid
CID 91605
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 44546435) is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CCCCC3CCSS3)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is PSSQASOIHGPNBK-SJIPCVTESA-N. The full InChI is InChI=1S/C36H45FO7S3/c1-26-32(23-27-7-10-29(45-2)11-8-27)31-12-9-28(37)24-34(31)33(26)25-36(39)44-21-19-42-17-15-40-14-16-41-18-20-43-35(38)6-4-3-5-30-13-22-46-47-30/h7-12,23-24,30H,3-6,13-22,25H2,1-2H3/b32-23-.
What are the key properties of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 704.95 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 44546435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).