3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C13H8BrN3O3S — CID 115557852

IUPAC3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6H2
InChIKeyILBQFPFRUAWNMZ-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.18
Rot. Bonds3

About 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 115557852) has the molecular formula C13H8BrN3O3S and a molecular weight of 366.20 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID115557852
Molecular FormulaC13H8BrN3O3S
Molecular Weight366.20 g/mol
Exact Mass364.95
IUPAC Name3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6H2
InChIKeyILBQFPFRUAWNMZ-UHFFFAOYSA-N
XLogP3.18
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207639
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 103350053
3-[(3-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18195406
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594246
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691
3-[(4-pyrazol-1-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 42092857
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
CID 63577338
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207128
5-[(3-fluoro-4-nitrophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 115912029
3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
CID 55733371
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 115557852) is 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ILBQFPFRUAWNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6H2.
What are the key properties of 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 366.20 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 115557852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).