5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one

C13H7F3N2O2S — CID 68979131

IUPAC5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one
SMILESNc1csc2nc(-c3ccc(C(F)(F)F)cc3)oc(=O)c12
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-3-1-6(2-4-7)10-18-11-9(12(19)20-10)8(17)5-21-11/h1-5H,17H2
InChIKeyZKJAHUZTAAMXMF-UHFFFAOYSA-N
MW312.27 g/mol
LogP3.52
Rot. Bonds1

About 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one

5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 68979131) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one
PubChem CID68979131
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one
SMILESNc1csc2nc(-c3ccc(C(F)(F)F)cc3)oc(=O)c12
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-3-1-6(2-4-7)10-18-11-9(12(19)20-10)8(17)5-21-11/h1-5H,17H2
InChIKeyZKJAHUZTAAMXMF-UHFFFAOYSA-N
XLogP3.52
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one (CID 68979131) is 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one is Nc1csc2nc(-c3ccc(C(F)(F)F)cc3)oc(=O)c12.
What is the InChIKey of 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is ZKJAHUZTAAMXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-3-1-6(2-4-7)10-18-11-9(12(19)20-10)8(17)5-21-11/h1-5H,17H2.
What are the key properties of 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one?
5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 312.27 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 68979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).