3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine

C11H8N2O3S — CID 117373157

IUPAC3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(c2)C=CS3(=O)=O)no1
InChIInChI=1S/C11H8N2O3S/c12-11-6-9(13-16-11)7-1-2-10-8(5-7)3-4-17(10,14)15/h1-6H,12H2
InChIKeyNLVMZAVNGROBQA-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.68
Rot. Bonds1

About 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine

3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine (PubChem CID 117373157) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine
PubChem CID117373157
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(c2)C=CS3(=O)=O)no1
InChIInChI=1S/C11H8N2O3S/c12-11-6-9(13-16-11)7-1-2-10-8(5-7)3-4-17(10,14)15/h1-6H,12H2
InChIKeyNLVMZAVNGROBQA-UHFFFAOYSA-N
XLogP1.68
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine (CID 117373157) is 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine is Nc1cc(-c2ccc3c(c2)C=CS3(=O)=O)no1.
What is the InChIKey of 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine?
The InChIKey is NLVMZAVNGROBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-11-6-9(13-16-11)7-1-2-10-8(5-7)3-4-17(10,14)15/h1-6H,12H2.
What are the key properties of 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine?
3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine has a molecular weight of 248.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1-benzothiophen-5-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117373157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).