N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide

C13H11BrN2O3S — CID 47250405

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrN2O3S/c14-10-6-12(20-8-10)7-15-13(17)5-9-1-3-11(4-2-9)16(18)19/h1-4,6,8H,5,7H2,(H,15,17)
InChIKeyWWAPFTNAVTYEDO-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.28
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide

N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide (PubChem CID 47250405) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
PubChem CID47250405
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrN2O3S/c14-10-6-12(20-8-10)7-15-13(17)5-9-1-3-11(4-2-9)16(18)19/h1-4,6,8H,5,7H2,(H,15,17)
InChIKeyWWAPFTNAVTYEDO-UHFFFAOYSA-N
XLogP3.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 47250397
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 47250258
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide (CID 47250405) is N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is WWAPFTNAVTYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-10-6-12(20-8-10)7-15-13(17)5-9-1-3-11(4-2-9)16(18)19/h1-4,6,8H,5,7H2,(H,15,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 355.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 47250405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).