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

C16H17BrN4O2S — CID 24649611

IUPAC6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2nc(C(C)C)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H17BrN4O2S/c1-4-21-15(22)11-7-10(17)5-6-12(11)18-16(21)24-8-13-19-14(9(2)3)20-23-13/h5-7,9H,4,8H2,1-3H3
InChIKeyJPKMLKGPAJDUBY-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.98
Rot. Bonds5

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

6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 24649611) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID24649611
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2nc(C(C)C)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H17BrN4O2S/c1-4-21-15(22)11-7-10(17)5-6-12(11)18-16(21)24-8-13-19-14(9(2)3)20-23-13/h5-7,9H,4,8H2,1-3H3
InChIKeyJPKMLKGPAJDUBY-UHFFFAOYSA-N
XLogP3.98
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 24649611) is 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is CCn1c(SCc2nc(C(C)C)no2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is JPKMLKGPAJDUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-4-21-15(22)11-7-10(17)5-6-12(11)18-16(21)24-8-13-19-14(9(2)3)20-23-13/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 409.31 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 24649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).