3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C15H15F3N2O5S — CID 58532884

IUPAC3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O
InChIInChI=1S/C15H15F3N2O5S/c1-26(23,24)7-20-13(21)9-5-8(12-3-2-4-25-12)10(15(16,17)18)6-11(9)19-14(20)22/h5-6,12H,2-4,7H2,1H3,(H,19,22)
InChIKeyAWKQETBYABLGLX-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.56
Rot. Bonds3

About 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532884) has the molecular formula C15H15F3N2O5S and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532884
Molecular FormulaC15H15F3N2O5S
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC Name3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O
InChIInChI=1S/C15H15F3N2O5S/c1-26(23,24)7-20-13(21)9-5-8(12-3-2-4-25-12)10(15(16,17)18)6-11(9)19-14(20)22/h5-6,12H,2-4,7H2,1H3,(H,19,22)
InChIKeyAWKQETBYABLGLX-UHFFFAOYSA-N
XLogP1.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione 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-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532884) is 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CS(=O)(=O)Cn1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O.
What is the InChIKey of 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is AWKQETBYABLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S/c1-26(23,24)7-20-13(21)9-5-8(12-3-2-4-25-12)10(15(16,17)18)6-11(9)19-14(20)22/h5-6,12H,2-4,7H2,1H3,(H,19,22).
What are the key properties of 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 392.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).