2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid

C23H20O4S2 — CID 15908561

IUPAC2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3cccs3)coc12
InChIInChI=1S/C23H20O4S2/c24-21(25)15-26-19-9-4-8-18-17(14-27-22(18)19)11-13-29-23(20-10-5-12-28-20)16-6-2-1-3-7-16/h1-10,12,14,23H,11,13,15H2,(H,24,25)
InChIKeyRCQRGXCTXAGSDW-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.02
Rot. Bonds9

About 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 15908561) has the molecular formula C23H20O4S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID15908561
Molecular FormulaC23H20O4S2
Molecular Weight424.54 g/mol
Exact Mass424.08
IUPAC Name2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3cccs3)coc12
InChIInChI=1S/C23H20O4S2/c24-21(25)15-26-19-9-4-8-18-17(14-27-22(18)19)11-13-29-23(20-10-5-12-28-20)16-6-2-1-3-7-16/h1-10,12,14,23H,11,13,15H2,(H,24,25)
InChIKeyRCQRGXCTXAGSDW-UHFFFAOYSA-N
XLogP6.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 20708312
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
2-[[3-[[4-(2-phenylethyl)-1,3-oxazol-2-yl]methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 18351667
2-[[3-(benzenesulfonamidomethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 15908539
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565
2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908540

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid (CID 15908561) is 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3cccs3)coc12.
What is the InChIKey of 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is RCQRGXCTXAGSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4S2/c24-21(25)15-26-19-9-4-8-18-17(14-27-22(18)19)11-13-29-23(20-10-5-12-28-20)16-6-2-1-3-7-16/h1-10,12,14,23H,11,13,15H2,(H,24,25).
What are the key properties of 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 15908561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).