3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one

C15H8BrN5O4S — CID 60546581

IUPAC3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H8BrN5O4S/c16-8-3-12(26-6-8)14-18-13(25-19-14)5-20-7-17-11-2-1-9(21(23)24)4-10(11)15(20)22/h1-4,6-7H,5H2
InChIKeyIEGHVIRAKSGBDT-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.23
Rot. Bonds4

About 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one

3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one (PubChem CID 60546581) has the molecular formula C15H8BrN5O4S and a molecular weight of 434.23 g/mol. Its IUPAC name is 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one
PubChem CID60546581
Molecular FormulaC15H8BrN5O4S
Molecular Weight434.23 g/mol
Exact Mass432.95
IUPAC Name3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H8BrN5O4S/c16-8-3-12(26-6-8)14-18-13(25-19-14)5-20-7-17-11-2-1-9(21(23)24)4-10(11)15(20)22/h1-4,6-7H,5H2
InChIKeyIEGHVIRAKSGBDT-UHFFFAOYSA-N
XLogP3.23
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one with MolForge

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Related Compounds

2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one
CID 68811511
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 60546608
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 55512712
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243
7-chloro-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 17407844
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
CID 17410942
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one (CID 60546581) is 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one?
The InChIKey is IEGHVIRAKSGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN5O4S/c16-8-3-12(26-6-8)14-18-13(25-19-14)5-20-7-17-11-2-1-9(21(23)24)4-10(11)15(20)22/h1-4,6-7H,5H2.
What are the key properties of 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one?
3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one has a molecular weight of 434.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 60546581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).