2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one

C22H15BrN4O3S — CID 42585600

IUPAC2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1Cc1ccco1
InChIInChI=1S/C22H15BrN4O3S/c23-15-9-7-14(8-10-15)20-25-19(30-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-29-16/h1-11H,12-13H2
InChIKeyWNPIIZLNNDSSDH-UHFFFAOYSA-N
MW495.36 g/mol
LogP5.14
Rot. Bonds6

About 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one

2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 42585600) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID42585600
Molecular FormulaC22H15BrN4O3S
Molecular Weight495.36 g/mol
Exact Mass494.00
IUPAC Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1Cc1ccco1
InChIInChI=1S/C22H15BrN4O3S/c23-15-9-7-14(8-10-15)20-25-19(30-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-29-16/h1-11H,12-13H2
InChIKeyWNPIIZLNNDSSDH-UHFFFAOYSA-N
XLogP5.14
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
6-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498667
3-(furan-2-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24577196
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 46429084
4-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26962068
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one (CID 42585600) is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1Cc1ccco1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is WNPIIZLNNDSSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c23-15-9-7-14(8-10-15)20-25-19(30-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-29-16/h1-11H,12-13H2.
What are the key properties of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 495.36 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 42585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).