3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one

C24H17N3O2S — CID 11429814

IUPAC3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIInChI=1S/C24H17N3O2S/c1-30-20-13-9-17(10-14-20)22-15-21(16-5-3-2-4-6-16)23(24(28)29-22)18-7-11-19(12-8-18)26-27-25/h2-15H,1H3
InChIKeyZDIDWNMWMFIASD-UHFFFAOYSA-N
MW411.49 g/mol
LogP7.30
Rot. Bonds5

About 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one

3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one (PubChem CID 11429814) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one
PubChem CID11429814
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIInChI=1S/C24H17N3O2S/c1-30-20-13-9-17(10-14-20)22-15-21(16-5-3-2-4-6-16)23(24(28)29-22)18-7-11-19(12-8-18)26-27-25/h2-15H,1H3
InChIKeyZDIDWNMWMFIASD-UHFFFAOYSA-N
XLogP7.30
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one (CID 11429814) is 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one is CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1.
What is the InChIKey of 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one?
The InChIKey is ZDIDWNMWMFIASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-30-20-13-9-17(10-14-20)22-15-21(16-5-3-2-4-6-16)23(24(28)29-22)18-7-11-19(12-8-18)26-27-25/h2-15H,1H3.
What are the key properties of 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one?
3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one has a molecular weight of 411.49 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidophenyl)-6-(4-methylsulfanylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11429814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).