2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one

C21H22F2N3O2S+ — CID 4524974

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CC[NH+]1CCOCC1
InChIInChI=1S/C21H21F2N3O2S/c22-17-5-3-6-18(23)16(17)14-29-21-24-19-7-2-1-4-15(19)20(27)26(21)9-8-25-10-12-28-13-11-25/h1-7H,8-14H2/p+1
InChIKeyZQKUGAXXRNXSMD-UHFFFAOYSA-O
MW418.49 g/mol
LogP1.88
Rot. Bonds6

About 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one

2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one (PubChem CID 4524974) has the molecular formula C21H22F2N3O2S+ and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
PubChem CID4524974
Molecular FormulaC21H22F2N3O2S+
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CC[NH+]1CCOCC1
InChIInChI=1S/C21H21F2N3O2S/c22-17-5-3-6-18(23)16(17)14-29-21-24-19-7-2-1-4-15(19)20(27)26(21)9-8-25-10-12-28-13-11-25/h1-7H,8-14H2/p+1
InChIKeyZQKUGAXXRNXSMD-UHFFFAOYSA-O
XLogP1.88
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7868885
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 3365694
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2089296
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one (CID 4524974) is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CC[NH+]1CCOCC1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one?
The InChIKey is ZQKUGAXXRNXSMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21F2N3O2S/c22-17-5-3-6-18(23)16(17)14-29-21-24-19-7-2-1-4-15(19)20(27)26(21)9-8-25-10-12-28-13-11-25/h1-7H,8-14H2/p+1.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one?
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one has a molecular weight of 418.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one is sourced from PubChem (CID 4524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).