N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide

C16H11BrN4O3S — CID 3439349

IUPACN-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H11BrN4O3S/c17-12-7-10(21(23)24)5-6-14(12)20-15(22)8-25-16-11-3-1-2-4-13(11)18-9-19-16/h1-7,9H,8H2,(H,20,22)
InChIKeyYCKJOAVWNPYGGO-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.03
Rot. Bonds5

About N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide

N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 3439349) has the molecular formula C16H11BrN4O3S and a molecular weight of 419.26 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
PubChem CID3439349
Molecular FormulaC16H11BrN4O3S
Molecular Weight419.26 g/mol
Exact Mass417.97
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H11BrN4O3S/c17-12-7-10(21(23)24)5-6-14(12)20-15(22)8-25-16-11-3-1-2-4-13(11)18-9-19-16/h1-7,9H,8H2,(H,20,22)
InChIKeyYCKJOAVWNPYGGO-UHFFFAOYSA-N
XLogP4.03
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 15945326
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 134058100
2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
CID 64585488
N-(2-benzylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 9323347
N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
N-(4-chlorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362180
N-(3-fluorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362322
N-(3-chloro-4-cyanophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3518128
N-(2,5-diethoxyphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 36528919

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide (CID 3439349) is N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide is O=C(CSc1ncnc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is YCKJOAVWNPYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O3S/c17-12-7-10(21(23)24)5-6-14(12)20-15(22)8-25-16-11-3-1-2-4-13(11)18-9-19-16/h1-7,9H,8H2,(H,20,22).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide?
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 419.26 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 3439349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).