[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate

C16H13NO5S — CID 3283243

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3ccsc3)cc2N1
InChIInChI=1S/C16H13NO5S/c18-13(7-22-16(20)5-10-3-4-23-9-10)11-1-2-14-12(6-11)17-15(19)8-21-14/h1-4,6,9H,5,7-8H2,(H,17,19)
InChIKeyRPBLBXIJFQOTJW-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.05
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate (PubChem CID 3283243) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate
PubChem CID3283243
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3ccsc3)cc2N1
InChIInChI=1S/C16H13NO5S/c18-13(7-22-16(20)5-10-3-4-23-9-10)11-1-2-14-12(6-11)17-15(19)8-21-14/h1-4,6,9H,5,7-8H2,(H,17,19)
InChIKeyRPBLBXIJFQOTJW-UHFFFAOYSA-N
XLogP2.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate (CID 3283243) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate is O=C1COc2ccc(C(=O)COC(=O)Cc3ccsc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate?
The InChIKey is RPBLBXIJFQOTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-13(7-22-16(20)5-10-3-4-23-9-10)11-1-2-14-12(6-11)17-15(19)8-21-14/h1-4,6,9H,5,7-8H2,(H,17,19).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate has a molecular weight of 331.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 3283243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).