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

C29H28O10S2 — CID 139547010

IUPAC4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OC
InChIInChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyHFISEICXICVHGH-UHFFFAOYSA-N
MW600.67 g/mol
LogP6.08
Rot. Bonds16

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

4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139547010) has the molecular formula C29H28O10S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139547010
Molecular FormulaC29H28O10S2
Molecular Weight600.67 g/mol
Exact Mass600.11
IUPAC Name4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OC
InChIInChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyHFISEICXICVHGH-UHFFFAOYSA-N
XLogP6.08
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 56.08
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)-5-methoxy-1-benzothiophen-6-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
(5,6-Dimethoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 49799696
(6-Ethoxy-3-methyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 49799697
Ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
CID 45104332
US10730849, Example 12
CID 134391885

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139547010) is 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OC.
What is the InChIKey of 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is HFISEICXICVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[6-[3-[[2-(3-carboxypropanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 600.67 g/mol, XLogP of 6.08, 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)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).