2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

C22H18FN3O2S — CID 40571977

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H18FN3O2S/c1-15-10-11-24-20(14-15)26-21(27)18-4-2-3-5-19(18)25-22(26)29-13-12-28-17-8-6-16(23)7-9-17/h2-11,14H,12-13H2,1H3
InChIKeyVLBRNWAODIWKQY-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 40571977) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID40571977
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H18FN3O2S/c1-15-10-11-24-20(14-15)26-21(27)18-4-2-3-5-19(18)25-22(26)29-13-12-28-17-8-6-16(23)7-9-17/h2-11,14H,12-13H2,1H3
InChIKeyVLBRNWAODIWKQY-UHFFFAOYSA-N
XLogP4.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 7843936
N-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55321725
(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41399846
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 24604128
tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 40571999
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
3-(4-methyl-2-pyridinyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 17403691
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42984421
3-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethoxy]benzonitrile
CID 60514861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (CID 40571977) is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is Cc1ccnc(-n2c(SCCOc3ccc(F)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is VLBRNWAODIWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-15-10-11-24-20(14-15)26-21(27)18-4-2-3-5-19(18)25-22(26)29-13-12-28-17-8-6-16(23)7-9-17/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 407.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 40571977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).