2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one

C22H18BrN3O2S — CID 55423864

IUPAC2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1Br
InChIInChI=1S/C22H18BrN3O2S/c1-14-7-10-20(24-12-14)26-21(27)16-5-3-4-6-18(16)25-22(26)29-13-15-8-9-19(28-2)17(23)11-15/h3-12H,13H2,1-2H3
InChIKeyHBYOCVHKHJWDCW-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.15
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 55423864) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID55423864
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1Br
InChIInChI=1S/C22H18BrN3O2S/c1-14-7-10-20(24-12-14)26-21(27)16-5-3-4-6-18(16)25-22(26)29-13-15-8-9-19(28-2)17(23)11-15/h3-12H,13H2,1-2H3
InChIKeyHBYOCVHKHJWDCW-UHFFFAOYSA-N
XLogP5.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27592797
3-(5-methyl-2-pyridinyl)-2-(phenanthridin-6-ylmethylsulfanyl)quinazolin-4-one
CID 46821916
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42984421
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one (CID 55423864) is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one is COc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is HBYOCVHKHJWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-7-10-20(24-12-14)26-21(27)16-5-3-4-6-18(16)25-22(26)29-13-15-8-9-19(28-2)17(23)11-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 468.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 55423864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).