3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione

C23H18ClFN2O3S — CID 158027030

IUPAC3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,26,30)
InChIKeyYFGMZUBXHSBTAX-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.59
Rot. Bonds6

About 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione

3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione (PubChem CID 158027030) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione
PubChem CID158027030
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,26,30)
InChIKeyYFGMZUBXHSBTAX-UHFFFAOYSA-N
XLogP4.59
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione
CID 157416668
1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
CID 20799540
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
potassium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide
CID 58040491
sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide
CID 58040495
3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
CID 160843517
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea
CID 20799807
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
CID 158113991
2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
CID 59556263
5-fluoro-1-(2-fluoro-4-methylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 112599069
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione (CID 158027030) is 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione?
The InChIKey is YFGMZUBXHSBTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,26,30).
What are the key properties of 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione?
3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione has a molecular weight of 456.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).