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

C28H25FO10S2 — CID 139531854

IUPAC4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F
InChIInChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyTYWKGFXEWNXHOE-UHFFFAOYSA-N
MW604.63 g/mol
LogP5.83
Rot. Bonds15

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

4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531854) has the molecular formula C28H25FO10S2 and a molecular weight of 604.63 g/mol. Its IUPAC name is 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139531854
Molecular FormulaC28H25FO10S2
Molecular Weight604.63 g/mol
Exact Mass604.09
IUPAC Name4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F
InChIInChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyTYWKGFXEWNXHOE-UHFFFAOYSA-N
XLogP5.83
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
CID 45104332
US10730849, Example 12
CID 134391885
US10730849, Example 1
CID 134391923

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531854) is 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.
What is the InChIKey of 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is TYWKGFXEWNXHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 604.63 g/mol, XLogP of 5.83, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).