3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H13Cl2FN2O2S — CID 2809763

IUPAC3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C22H13Cl2FN2O2S/c23-17-10-9-15(11-18(17)24)27-21(29)16-3-1-2-4-19(16)26-22(27)30-12-20(28)13-5-7-14(25)8-6-13/h1-11H,12H2
InChIKeyAUGIUNNKZNXVJZ-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.81
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2809763) has the molecular formula C22H13Cl2FN2O2S and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2809763
Molecular FormulaC22H13Cl2FN2O2S
Molecular Weight459.33 g/mol
Exact Mass458.01
IUPAC Name3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C22H13Cl2FN2O2S/c23-17-10-9-15(11-18(17)24)27-21(29)16-3-1-2-4-19(16)26-22(27)30-12-20(28)13-5-7-14(25)8-6-13/h1-11H,12H2
InChIKeyAUGIUNNKZNXVJZ-UHFFFAOYSA-N
XLogP5.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
N-[4-[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]methanesulfonamide
CID 24558782
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 2809763) is 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is AUGIUNNKZNXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O2S/c23-17-10-9-15(11-18(17)24)27-21(29)16-3-1-2-4-19(16)26-22(27)30-12-20(28)13-5-7-14(25)8-6-13/h1-11H,12H2.
What are the key properties of 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 459.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2809763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).