2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

C22H19NO7S2 — CID 11225251

IUPAC2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(OS(C)(=O)=O)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C22H19NO7S2/c1-13-7-18(10-20-22(13)15(12-31-20)8-21(24)25)28-11-16-9-19(29-23-16)14-3-5-17(6-4-14)30-32(2,26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)
InChIKeySZWGLVKFBDLDBZ-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.41
Rot. Bonds8

About 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11225251) has the molecular formula C22H19NO7S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11225251
Molecular FormulaC22H19NO7S2
Molecular Weight473.53 g/mol
Exact Mass473.06
IUPAC Name2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(OS(C)(=O)=O)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C22H19NO7S2/c1-13-7-18(10-20-22(13)15(12-31-20)8-21(24)25)28-11-16-9-19(29-23-16)14-3-5-17(6-4-14)30-32(2,26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)
InChIKeySZWGLVKFBDLDBZ-UHFFFAOYSA-N
XLogP4.41
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11225251) is 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is Cc1cc(OCc2cc(-c3ccc(OS(C)(=O)=O)cc3)on2)cc2scc(CC(=O)O)c12.
What is the InChIKey of 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is SZWGLVKFBDLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7S2/c1-13-7-18(10-20-22(13)15(12-31-20)8-21(24)25)28-11-16-9-19(29-23-16)14-3-5-17(6-4-14)30-32(2,26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 473.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11225251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).