4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C29H27FO10S2 — CID 139531666

IUPAC4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F
InChIInChI=1S/C29H27FO10S2/c1-37-19-10-15-11-24(17(31)4-6-26(33)34)41-22(15)13-20(19)39-8-3-9-40-29-21(38-2)14-23-16(28(29)30)12-25(42-23)18(32)5-7-27(35)36/h10-14H,3-9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyRIRVHDJGGWFHBP-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.22
Rot. Bonds16

About 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531666) has the molecular formula C29H27FO10S2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139531666
Molecular FormulaC29H27FO10S2
Molecular Weight618.66 g/mol
Exact Mass618.10
IUPAC Name4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F
InChIInChI=1S/C29H27FO10S2/c1-37-19-10-15-11-24(17(31)4-6-26(33)34)41-22(15)13-20(19)39-8-3-9-40-29-21(38-2)14-23-16(28(29)30)12-25(42-23)18(32)5-7-27(35)36/h10-14H,3-9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyRIRVHDJGGWFHBP-UHFFFAOYSA-N
XLogP6.22
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391948
Tibenelast
CID 59913
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
4-[5-[3-[[2-(3-Carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 139532177
Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
CID 45104330
MSA-2 dimer
CID 139547051
Ethyl 2-fluoro-4-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]benzoate
CID 44142483
US10730849, Example 12
CID 134391885
US10730849, Example 1
CID 134391923
US10730849, Example 2
CID 134391925

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531666) is 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.
What is the InChIKey of 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is RIRVHDJGGWFHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO10S2/c1-37-19-10-15-11-24(17(31)4-6-26(33)34)41-22(15)13-20(19)39-8-3-9-40-29-21(38-2)14-23-16(28(29)30)12-25(42-23)18(32)5-7-27(35)36/h10-14H,3-9H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 618.66 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).