3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

C22H16N4O3S — CID 162371034

IUPAC3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+
InChIKeyADVBODULINBOOF-MFKUBSTISA-N
MW416.46 g/mol
LogP4.78
Rot. Bonds7

About 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide (PubChem CID 162371034) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
PubChem CID162371034
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+
InChIKeyADVBODULINBOOF-MFKUBSTISA-N
XLogP4.78
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide (CID 162371034) is 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The InChIKey is ADVBODULINBOOF-MFKUBSTISA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+.
What are the key properties of 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide has a molecular weight of 416.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 162371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).