6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one

C19H14BrClN4O2S — CID 43031861

IUPAC6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H14BrClN4O2S/c1-2-25-18(26)13-9-11(20)7-8-15(13)22-19(25)28-10-16-23-17(24-27-16)12-5-3-4-6-14(12)21/h3-9H,2,10H2,1H3
InChIKeyPGQOQGMIGGPCDX-UHFFFAOYSA-N
MW477.77 g/mol
LogP5.17
Rot. Bonds5

About 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one

6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 43031861) has the molecular formula C19H14BrClN4O2S and a molecular weight of 477.77 g/mol. Its IUPAC name is 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID43031861
Molecular FormulaC19H14BrClN4O2S
Molecular Weight477.77 g/mol
Exact Mass475.97
IUPAC Name6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H14BrClN4O2S/c1-2-25-18(26)13-9-11(20)7-8-15(13)22-19(25)28-10-16-23-17(24-27-16)12-5-3-4-6-14(12)21/h3-9H,2,10H2,1H3
InChIKeyPGQOQGMIGGPCDX-UHFFFAOYSA-N
XLogP5.17
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one (CID 43031861) is 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one is CCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is PGQOQGMIGGPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4O2S/c1-2-25-18(26)13-9-11(20)7-8-15(13)22-19(25)28-10-16-23-17(24-27-16)12-5-3-4-6-14(12)21/h3-9H,2,10H2,1H3.
What are the key properties of 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 477.77 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 43031861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).