3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione

C23H16F4N2O5S2 — CID 160843517

IUPAC3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
SMILESCc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C23H16F4N2O5S2/c1-12-4-5-15-18(7-12)28-22(32)29(21(15)31)20-16(23(25,26)27)9-13(10-17(20)24)8-14(30)11-36(33,34)19-3-2-6-35-19/h2-7,9-10H,8,11H2,1H3,(H,28,32)
InChIKeyQFUGPEFJOCIHFZ-UHFFFAOYSA-N
MW540.52 g/mol
LogP3.79
Rot. Bonds6

About 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione

3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione (PubChem CID 160843517) has the molecular formula C23H16F4N2O5S2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
PubChem CID160843517
Molecular FormulaC23H16F4N2O5S2
Molecular Weight540.52 g/mol
Exact Mass540.04
IUPAC Name3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
SMILESCc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C23H16F4N2O5S2/c1-12-4-5-15-18(7-12)28-22(32)29(21(15)31)20-16(23(25,26)27)9-13(10-17(20)24)8-14(30)11-36(33,34)19-3-2-6-35-19/h2-7,9-10H,8,11H2,1H3,(H,28,32)
InChIKeyQFUGPEFJOCIHFZ-UHFFFAOYSA-N
XLogP3.79
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2,6-difluorophenyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-methyl-3,4-dihydroisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-methylphenyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;3-[4-methoxy-5-(2-oxo-3-thiophen-2-ylsulfonylpropyl)pyrimidin-2-yl]-7-methyl-1H-quinazoline-2,4-dione;7-methyl-3-[6-(2-oxo-3-thiophen-2-ylsulfonylpropyl)pyridazin-3-yl]-1H-quinazoline-2,4-dione
CID 160908054
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione
CID 157416668
3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione
CID 160807279
3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione
CID 158027030
7-fluoro-3-thiophen-2-yl-1H-quinazoline-2,4-dione
CID 117261558
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
CID 158113991
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
CID 157416669
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 71296246
2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
CID 161384652
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione
CID 159397732
1-[[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]methyl]-3-thiophen-2-ylsulfonylurea
CID 21056431

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione (CID 160843517) is 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione is Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.
What is the InChIKey of 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The InChIKey is QFUGPEFJOCIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O5S2/c1-12-4-5-15-18(7-12)28-22(32)29(21(15)31)20-16(23(25,26)27)9-13(10-17(20)24)8-14(30)11-36(33,34)19-3-2-6-35-19/h2-7,9-10H,8,11H2,1H3,(H,28,32).
What are the key properties of 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione has a molecular weight of 540.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 160843517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).