5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide

C13H11BrN2O3S — CID 47267855

IUPAC5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O3S/c1-8(9-3-2-4-11(5-9)16(18)19)15-13(17)10-6-12(14)20-7-10/h2-8H,1H3,(H,15,17)
InChIKeyWJSCYOONBIEISZ-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.91
Rot. Bonds4

About 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide

5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide (PubChem CID 47267855) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
PubChem CID47267855
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O3S/c1-8(9-3-2-4-11(5-9)16(18)19)15-13(17)10-6-12(14)20-7-10/h2-8H,1H3,(H,15,17)
InChIKeyWJSCYOONBIEISZ-UHFFFAOYSA-N
XLogP3.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.91
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

4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
N-[1-(3-acetamidophenyl)ethyl]-5-bromothiophene-3-carboxamide
CID 60735684
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
5-bromo-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 43424540
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-3-carboxamide
CID 47159789
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
5-bromo-N-[1-(4-tert-butylphenyl)ethyl]thiophene-3-carboxamide
CID 63523702
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55821144
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide (CID 47267855) is 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide is CC(NC(=O)c1csc(Br)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide?
The InChIKey is WJSCYOONBIEISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-8(9-3-2-4-11(5-9)16(18)19)15-13(17)10-6-12(14)20-7-10/h2-8H,1H3,(H,15,17).
What are the key properties of 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide?
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide has a molecular weight of 355.21 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 47267855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).