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

C19H15F3N2O5S — CID 58532871

IUPAC6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(=O)c1cccc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O5S/c1-10(25)11-4-3-5-12(6-11)13-7-14-16(8-15(13)19(20,21)22)23-18(27)24(17(14)26)9-30(2,28)29/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyZCKBVGMDVAQSFO-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.58
Rot. Bonds4

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

6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532871) has the molecular formula C19H15F3N2O5S and a molecular weight of 440.40 g/mol. Its IUPAC name is 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532871
Molecular FormulaC19H15F3N2O5S
Molecular Weight440.40 g/mol
Exact Mass440.07
IUPAC Name6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(=O)c1cccc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O5S/c1-10(25)11-4-3-5-12(6-11)13-7-14-16(8-15(13)19(20,21)22)23-18(27)24(17(14)26)9-30(2,28)29/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyZCKBVGMDVAQSFO-UHFFFAOYSA-N
XLogP2.58
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
CID 58532914
3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532884
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 11965619
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
CID 160996649
methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 157152745

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532871) is 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CC(=O)c1cccc(-c2cc3c(=O)n(CS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)c1.
What is the InChIKey of 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is ZCKBVGMDVAQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5S/c1-10(25)11-4-3-5-12(6-11)13-7-14-16(8-15(13)19(20,21)22)23-18(27)24(17(14)26)9-30(2,28)29/h3-8H,9H2,1-2H3,(H,23,27).
What are the key properties of 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 440.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).