6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C21H19BrN4O3S — CID 55445339

IUPAC6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SC(C)c2nc(-c3ccccc3)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4O3S/c1-13(19-24-18(25-29-19)14-6-4-3-5-7-14)30-21-23-17-9-8-15(22)12-16(17)20(27)26(21)10-11-28-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyZAKDTNUBPHIYQX-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.71
Rot. Bonds7

About 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 55445339) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID55445339
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SC(C)c2nc(-c3ccccc3)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4O3S/c1-13(19-24-18(25-29-19)14-6-4-3-5-7-14)30-21-23-17-9-8-15(22)12-16(17)20(27)26(21)10-11-28-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyZAKDTNUBPHIYQX-UHFFFAOYSA-N
XLogP4.71
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

5-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259633
6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55589888
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 42323509
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55530208
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 55445339) is 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is COCCn1c(SC(C)c2nc(-c3ccccc3)no2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is ZAKDTNUBPHIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-13(19-24-18(25-29-19)14-6-4-3-5-7-14)30-21-23-17-9-8-15(22)12-16(17)20(27)26(21)10-11-28-2/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 487.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).