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

C24H17NO4S — CID 11165925

IUPAC3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIInChI=1S/C24H17NO4S/c1-30-20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3
InChIKeyWYWZPKBQSWGZMV-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.27
Rot. Bonds5

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

3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one (PubChem CID 11165925) has the molecular formula C24H17NO4S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
PubChem CID11165925
Molecular FormulaC24H17NO4S
Molecular Weight415.47 g/mol
Exact Mass415.09
IUPAC Name3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIInChI=1S/C24H17NO4S/c1-30-20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3
InChIKeyWYWZPKBQSWGZMV-UHFFFAOYSA-N
XLogP6.27
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one (CID 11165925) is 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one is CSc1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The InChIKey is WYWZPKBQSWGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4S/c1-30-20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one has a molecular weight of 415.47 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).