3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione

C16H17NO6S — CID 19417351

IUPAC3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)C=CNC2=O)c1C
InChIInChI=1S/C16H17NO6S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(19)13-11(18)7-8-17-16(13)20/h5-8,13H,4H2,1-3H3,(H,17,20)
InChIKeyXLSJJEHNHCVVSX-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.81
Rot. Bonds5

About 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione

3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione (PubChem CID 19417351) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione
PubChem CID19417351
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)C=CNC2=O)c1C
InChIInChI=1S/C16H17NO6S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(19)13-11(18)7-8-17-16(13)20/h5-8,13H,4H2,1-3H3,(H,17,20)
InChIKeyXLSJJEHNHCVVSX-UHFFFAOYSA-N
XLogP0.81
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione?
The IUPAC name of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione (CID 19417351) is 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione.
What is the SMILES notation for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione?
The canonical SMILES for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione is CCOc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)C=CNC2=O)c1C.
What is the InChIKey of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione?
The InChIKey is XLSJJEHNHCVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(19)13-11(18)7-8-17-16(13)20/h5-8,13H,4H2,1-3H3,(H,17,20).
What are the key properties of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione?
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione has a molecular weight of 351.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione is sourced from PubChem (CID 19417351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).