2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid

C21H19N3O5S — CID 89454613

IUPAC2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(Sc2ncc3nc(-c4cc(C)c(OCC(=O)O)c(C)c4)oc3n2)c(C)o1
InChIInChI=1S/C21H19N3O5S/c1-10-5-14(6-11(2)18(10)27-9-17(25)26)19-23-15-8-22-21(24-20(15)29-19)30-16-7-12(3)28-13(16)4/h5-8H,9H2,1-4H3,(H,25,26)
InChIKeyWKTVHGYIBOZBFQ-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.73
Rot. Bonds6

About 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid

2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 89454613) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid
PubChem CID89454613
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(Sc2ncc3nc(-c4cc(C)c(OCC(=O)O)c(C)c4)oc3n2)c(C)o1
InChIInChI=1S/C21H19N3O5S/c1-10-5-14(6-11(2)18(10)27-9-17(25)26)19-23-15-8-22-21(24-20(15)29-19)30-16-7-12(3)28-13(16)4/h5-8H,9H2,1-4H3,(H,25,26)
InChIKeyWKTVHGYIBOZBFQ-UHFFFAOYSA-N
XLogP4.73
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid (CID 89454613) is 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid is Cc1cc(Sc2ncc3nc(-c4cc(C)c(OCC(=O)O)c(C)c4)oc3n2)c(C)o1.
What is the InChIKey of 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is WKTVHGYIBOZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-10-5-14(6-11(2)18(10)27-9-17(25)26)19-23-15-8-22-21(24-20(15)29-19)30-16-7-12(3)28-13(16)4/h5-8H,9H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid?
2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 425.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,5-dimethylfuran-3-yl)sulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 89454613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).