3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H21F2N3O3S — CID 16532203

IUPAC3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)CC(C)O1
InChIInChI=1S/C22H21F2N3O3S/c1-13-10-26(11-14(2)30-13)20(28)12-31-22-25-18-6-4-3-5-16(18)21(29)27(22)19-8-7-15(23)9-17(19)24/h3-9,13-14H,10-12H2,1-2H3
InChIKeyHYTYIZJVRCKXKK-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.39
Rot. Bonds4

About 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 16532203) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID16532203
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)CC(C)O1
InChIInChI=1S/C22H21F2N3O3S/c1-13-10-26(11-14(2)30-13)20(28)12-31-22-25-18-6-4-3-5-16(18)21(29)27(22)19-8-7-15(23)9-17(19)24/h3-9,13-14H,10-12H2,1-2H3
InChIKeyHYTYIZJVRCKXKK-UHFFFAOYSA-N
XLogP3.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
CID 5000061
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)quinazolin-4-one
CID 16534195
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
CID 4812968
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 16532203) is 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)CC(C)O1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is HYTYIZJVRCKXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13-10-26(11-14(2)30-13)20(28)12-31-22-25-18-6-4-3-5-16(18)21(29)27(22)19-8-7-15(23)9-17(19)24/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 445.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 16532203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).