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

C22H19NO5S — CID 11395733

IUPAC2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCOCc1ccc(-c2cc(COc3ccc4c(CC(=O)O)csc4c3)no2)cc1
InChIInChI=1S/C22H19NO5S/c1-26-11-14-2-4-15(5-3-14)20-9-17(23-28-20)12-27-18-6-7-19-16(8-22(24)25)13-29-21(19)10-18/h2-7,9-10,13H,8,11-12H2,1H3,(H,24,25)
InChIKeyOFNDGSGPFAKTRA-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.91
Rot. Bonds8

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

2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11395733) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11395733
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCOCc1ccc(-c2cc(COc3ccc4c(CC(=O)O)csc4c3)no2)cc1
InChIInChI=1S/C22H19NO5S/c1-26-11-14-2-4-15(5-3-14)20-9-17(23-28-20)12-27-18-6-7-19-16(8-22(24)25)13-29-21(19)10-18/h2-7,9-10,13H,8,11-12H2,1H3,(H,24,25)
InChIKeyOFNDGSGPFAKTRA-UHFFFAOYSA-N
XLogP4.91
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11395733) is 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is COCc1ccc(-c2cc(COc3ccc4c(CC(=O)O)csc4c3)no2)cc1.
What is the InChIKey of 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is OFNDGSGPFAKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-26-11-14-2-4-15(5-3-14)20-9-17(23-28-20)12-27-18-6-7-19-16(8-22(24)25)13-29-21(19)10-18/h2-7,9-10,13H,8,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11395733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).