2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

C27H27NO6S — CID 20708312

IUPAC2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNS(=O)OCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H27NO6S/c29-26(30)19-32-25-13-7-12-24-22(18-33-27(24)25)14-16-28-35(31)34-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23,28H,14-17,19H2,(H,29,30)
InChIKeyZBDHCZWIWYCSPK-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.85
Rot. Bonds13

About 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 20708312) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID20708312
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNS(=O)OCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H27NO6S/c29-26(30)19-32-25-13-7-12-24-22(18-33-27(24)25)14-16-28-35(31)34-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23,28H,14-17,19H2,(H,29,30)
InChIKeyZBDHCZWIWYCSPK-UHFFFAOYSA-N
XLogP4.85
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic 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

2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
2-[[3-(benzenesulfonamidomethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 15908539
2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908540
2-[[3-[[4-(2-phenylethyl)-1,3-oxazol-2-yl]methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 18351667
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 54559021

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (CID 20708312) is 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCNS(=O)OCCC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is ZBDHCZWIWYCSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c29-26(30)19-32-25-13-7-12-24-22(18-33-27(24)25)14-16-28-35(31)34-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23,28H,14-17,19H2,(H,29,30).
What are the key properties of 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 493.58 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 20708312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).