2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide

C14H12Br3NO2S — CID 107966149

IUPAC2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(Br)sc2Br)cc1CBr
InChIInChI=1S/C14H12Br3NO2S/c1-2-20-11-4-3-9(5-8(11)7-15)18-14(19)10-6-12(16)21-13(10)17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyTUVGSSKIAWTPKB-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.82
Rot. Bonds5

About 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide

2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide (PubChem CID 107966149) has the molecular formula C14H12Br3NO2S and a molecular weight of 498.03 g/mol. Its IUPAC name is 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
PubChem CID107966149
Molecular FormulaC14H12Br3NO2S
Molecular Weight498.03 g/mol
Exact Mass494.81
IUPAC Name2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(Br)sc2Br)cc1CBr
InChIInChI=1S/C14H12Br3NO2S/c1-2-20-11-4-3-9(5-8(11)7-15)18-14(19)10-6-12(16)21-13(10)17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyTUVGSSKIAWTPKB-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide
CID 114313610
5-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79998079
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-methylpyridine-4-carboxamide
CID 106754238
N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide
CID 114313679
4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
CID 114302887
N-(4-amino-3-methoxyphenyl)-2,5-dibromothiophene-3-carboxamide
CID 103805348
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949703
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
N-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 61015216
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide (CID 107966149) is 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2cc(Br)sc2Br)cc1CBr.
What is the InChIKey of 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide?
The InChIKey is TUVGSSKIAWTPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO2S/c1-2-20-11-4-3-9(5-8(11)7-15)18-14(19)10-6-12(16)21-13(10)17/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107966149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).