3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione

C21H14ClFN2O5S2 — CID 157416668

IUPAC3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14ClFN2O5S2/c22-18-7-8-19(31-18)32(29,30)11-13(26)9-12-5-6-17(15(23)10-12)25-20(27)14-3-1-2-4-16(14)24-21(25)28/h1-8,10H,9,11H2,(H,24,28)
InChIKeyBKWSCHVWMUHJDO-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione (PubChem CID 157416668) has the molecular formula C21H14ClFN2O5S2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione
PubChem CID157416668
Molecular FormulaC21H14ClFN2O5S2
Molecular Weight492.94 g/mol
Exact Mass492.00
IUPAC Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14ClFN2O5S2/c22-18-7-8-19(31-18)32(29,30)11-13(26)9-12-5-6-17(15(23)10-12)25-20(27)14-3-1-2-4-16(14)24-21(25)28/h1-8,10H,9,11H2,(H,24,28)
InChIKeyBKWSCHVWMUHJDO-UHFFFAOYSA-N
XLogP3.12
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
CID 158113991
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
6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one
CID 159072417
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
CID 157416669
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
CID 158272510
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one
CID 159337806
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione
CID 159397732
potassium;3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;(5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;ethyl 2-(5-chlorothiophen-2-yl)sulfonylacetate;hydrochloride
CID 157331292
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
CID 20799623
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea
CID 20799807
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159676723

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione (CID 157416668) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione?
The InChIKey is BKWSCHVWMUHJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O5S2/c22-18-7-8-19(31-18)32(29,30)11-13(26)9-12-5-6-17(15(23)10-12)25-20(27)14-3-1-2-4-16(14)24-21(25)28/h1-8,10H,9,11H2,(H,24,28).
What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione?
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione has a molecular weight of 492.94 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157416668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).