[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite

C22H22FN3O3S2 — CID 153396846

IUPAC[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite
SMILESC=Cc1cc(-c2nc3c(C)cc(OCC4CCOC4)cc3c(=O)n2SF)ncc1SC
InChIInChI=1S/C22H22FN3O3S2/c1-4-15-8-18(24-10-19(15)30-3)21-25-20-13(2)7-16(29-12-14-5-6-28-11-14)9-17(20)22(27)26(21)31-23/h4,7-10,14H,1,5-6,11-12H2,2-3H3
InChIKeyGFVJSQJGFRBPBJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.93
Rot. Bonds7

About [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite

[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite (PubChem CID 153396846) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite
PubChem CID153396846
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite
SMILESC=Cc1cc(-c2nc3c(C)cc(OCC4CCOC4)cc3c(=O)n2SF)ncc1SC
InChIInChI=1S/C22H22FN3O3S2/c1-4-15-8-18(24-10-19(15)30-3)21-25-20-13(2)7-16(29-12-14-5-6-28-11-14)9-17(20)22(27)26(21)31-23/h4,7-10,14H,1,5-6,11-12H2,2-3H3
InChIKeyGFVJSQJGFRBPBJ-UHFFFAOYSA-N
XLogP4.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite?
The IUPAC name of [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite (CID 153396846) is [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite.
What is the SMILES notation for [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite?
The canonical SMILES for [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite is C=Cc1cc(-c2nc3c(C)cc(OCC4CCOC4)cc3c(=O)n2SF)ncc1SC.
What is the InChIKey of [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite?
The InChIKey is GFVJSQJGFRBPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-4-15-8-18(24-10-19(15)30-3)21-25-20-13(2)7-16(29-12-14-5-6-28-11-14)9-17(20)22(27)26(21)31-23/h4,7-10,14H,1,5-6,11-12H2,2-3H3.
What are the key properties of [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite?
[2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite has a molecular weight of 459.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite is sourced from PubChem (CID 153396846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).