2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one

C20H16N2O3S — CID 134133653

IUPAC2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one
SMILESO=c1nc(N2CCOCC2)oc2c1cc(-c1ccsc1)c1ccccc12
InChIInChI=1S/C20H16N2O3S/c23-19-17-11-16(13-5-10-26-12-13)14-3-1-2-4-15(14)18(17)25-20(21-19)22-6-8-24-9-7-22/h1-5,10-12H,6-9H2
InChIKeyOAGCLFIDFNGSJU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.91
Rot. Bonds2

About 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one

2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one (PubChem CID 134133653) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one
PubChem CID134133653
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one
SMILESO=c1nc(N2CCOCC2)oc2c1cc(-c1ccsc1)c1ccccc12
InChIInChI=1S/C20H16N2O3S/c23-19-17-11-16(13-5-10-26-12-13)14-3-1-2-4-15(14)18(17)25-20(21-19)22-6-8-24-9-7-22/h1-5,10-12H,6-9H2
InChIKeyOAGCLFIDFNGSJU-UHFFFAOYSA-N
XLogP3.91
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one?
The IUPAC name of 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one (CID 134133653) is 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one.
What is the SMILES notation for 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one?
The canonical SMILES for 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one is O=c1nc(N2CCOCC2)oc2c1cc(-c1ccsc1)c1ccccc12.
What is the InChIKey of 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one?
The InChIKey is OAGCLFIDFNGSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c23-19-17-11-16(13-5-10-26-12-13)14-3-1-2-4-15(14)18(17)25-20(21-19)22-6-8-24-9-7-22/h1-5,10-12H,6-9H2.
What are the key properties of 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one?
2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one has a molecular weight of 364.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-thiophen-3-ylbenzo[h][1,3]benzoxazin-4-one is sourced from PubChem (CID 134133653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).