2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one

C20H13BrF2N4O2S — CID 163347300

IUPAC2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1C1CC1
InChIInChI=1S/C20H13BrF2N4O2S/c21-11-3-1-10(2-4-11)18-25-17(29-26-18)9-30-20-24-16-8-15(23)14(22)7-13(16)19(28)27(20)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyNMGNPXZXYYUHJI-UHFFFAOYSA-N
MW491.32 g/mol
LogP5.11
Rot. Bonds5

About 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one

2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one (PubChem CID 163347300) has the molecular formula C20H13BrF2N4O2S and a molecular weight of 491.32 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one
PubChem CID163347300
Molecular FormulaC20H13BrF2N4O2S
Molecular Weight491.32 g/mol
Exact Mass489.99
IUPAC Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1C1CC1
InChIInChI=1S/C20H13BrF2N4O2S/c21-11-3-1-10(2-4-11)18-25-17(29-26-18)9-30-20-24-16-8-15(23)14(22)7-13(16)19(28)27(20)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyNMGNPXZXYYUHJI-UHFFFAOYSA-N
XLogP5.11
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one?
The IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one (CID 163347300) is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one?
The canonical SMILES for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one is O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1C1CC1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one?
The InChIKey is NMGNPXZXYYUHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4O2S/c21-11-3-1-10(2-4-11)18-25-17(29-26-18)9-30-20-24-16-8-15(23)14(22)7-13(16)19(28)27(20)12-5-6-12/h1-4,7-8,12H,5-6,9H2.
What are the key properties of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one?
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one has a molecular weight of 491.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 163347300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).