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

C21H19BrN4O3S — CID 38837613

IUPAC6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccc(C)cc3)o2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4O3S/c1-13-3-5-14(6-4-13)19-25-24-18(29-19)12-30-21-23-17-8-7-15(22)11-16(17)20(27)26(21)9-10-28-2/h3-8,11H,9-10,12H2,1-2H3
InChIKeyGQXBNEVKZKSEIU-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.46
Rot. Bonds7

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

6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 38837613) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
PubChem CID38837613
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccc(C)cc3)o2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN4O3S/c1-13-3-5-14(6-4-13)19-25-24-18(29-19)12-30-21-23-17-8-7-15(22)11-16(17)20(27)26(21)9-10-28-2/h3-8,11H,9-10,12H2,1-2H3
InChIKeyGQXBNEVKZKSEIU-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 42323509
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38827455
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (CID 38837613) is 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is COCCn1c(SCc2nnc(-c3ccc(C)cc3)o2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is GQXBNEVKZKSEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-13-3-5-14(6-4-13)19-25-24-18(29-19)12-30-21-23-17-8-7-15(22)11-16(17)20(27)26(21)9-10-28-2/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 487.38 g/mol, XLogP of 4.46, 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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 38837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).