2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one

C22H18ClN3O2S — CID 42984421

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3cccc(Cl)c3)nc3ccccc3c2=O)nc1
InChIInChI=1S/C22H18ClN3O2S/c1-15-9-10-20(24-14-15)26-21(27)18-7-2-3-8-19(18)25-22(26)29-12-11-28-17-6-4-5-16(23)13-17/h2-10,13-14H,11-12H2,1H3
InChIKeyKWFWVNPFPJDLPI-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.91
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one

2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 42984421) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID42984421
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCCOc3cccc(Cl)c3)nc3ccccc3c2=O)nc1
InChIInChI=1S/C22H18ClN3O2S/c1-15-9-10-20(24-14-15)26-21(27)18-7-2-3-8-19(18)25-22(26)29-12-11-28-17-6-4-5-16(23)13-17/h2-10,13-14H,11-12H2,1H3
InChIKeyKWFWVNPFPJDLPI-UHFFFAOYSA-N
XLogP4.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.91
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-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethoxy]benzonitrile
CID 60514861
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
3-(5-methyl-2-pyridinyl)-2-(phenanthridin-6-ylmethylsulfanyl)quinazolin-4-one
CID 46821916
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112784018
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3880310

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one (CID 42984421) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one is Cc1ccc(-n2c(SCCOc3cccc(Cl)c3)nc3ccccc3c2=O)nc1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is KWFWVNPFPJDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-15-9-10-20(24-14-15)26-21(27)18-7-2-3-8-19(18)25-22(26)29-12-11-28-17-6-4-5-16(23)13-17/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 423.93 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 42984421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).