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

C18H15BrN4O2S2 — CID 55589888

IUPAC6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCn1c(SC(C)c2nc(-c3cccs3)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H15BrN4O2S2/c1-3-23-17(24)12-9-11(19)6-7-13(12)20-18(23)27-10(2)16-21-15(22-25-16)14-5-4-8-26-14/h4-10H,3H2,1-2H3
InChIKeyGXJYHBKVDLUDSC-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.14
Rot. Bonds5

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

6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 55589888) has the molecular formula C18H15BrN4O2S2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID55589888
Molecular FormulaC18H15BrN4O2S2
Molecular Weight463.38 g/mol
Exact Mass461.98
IUPAC Name6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCn1c(SC(C)c2nc(-c3cccs3)no2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H15BrN4O2S2/c1-3-23-17(24)12-9-11(19)6-7-13(12)20-18(23)27-10(2)16-21-15(22-25-16)14-5-4-8-26-14/h4-10H,3H2,1-2H3
InChIKeyGXJYHBKVDLUDSC-UHFFFAOYSA-N
XLogP5.14
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55445339
6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46675462
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
5-[1-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55592389
3-ethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 55573916
6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 24649611
6-chloro-2-[(1R)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 36980945
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
6-bromo-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
CID 43031861
1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 55590579

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 55589888) is 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is CCn1c(SC(C)c2nc(-c3cccs3)no2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is GXJYHBKVDLUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S2/c1-3-23-17(24)12-9-11(19)6-7-13(12)20-18(23)27-10(2)16-21-15(22-25-16)14-5-4-8-26-14/h4-10H,3H2,1-2H3.
What are the key properties of 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 463.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55589888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).