N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

C13H12BrN3O4S — CID 55841146

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C13H12BrN3O4S/c1-15(6-11-4-9(14)8-22-11)13(19)7-16-5-10(17(20)21)2-3-12(16)18/h2-5,8H,6-7H2,1H3
InChIKeyQGAUSCVERYIUPY-UHFFFAOYSA-N
MW386.23 g/mol
LogP2.24
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (PubChem CID 55841146) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
PubChem CID55841146
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C13H12BrN3O4S/c1-15(6-11-4-9(14)8-22-11)13(19)7-16-5-10(17(20)21)2-3-12(16)18/h2-5,8H,6-7H2,1H3
InChIKeyQGAUSCVERYIUPY-UHFFFAOYSA-N
XLogP2.24
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (CID 55841146) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is CN(Cc1cc(Br)cs1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The InChIKey is QGAUSCVERYIUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c1-15(6-11-4-9(14)8-22-11)13(19)7-16-5-10(17(20)21)2-3-12(16)18/h2-5,8H,6-7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide has a molecular weight of 386.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 55841146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).