5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide

C12H9BrClNOS — CID 107966029

IUPAC5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(CCl)cc1)c1csc(Br)c1
InChIInChI=1S/C12H9BrClNOS/c13-11-5-9(7-17-11)12(16)15-10-3-1-8(6-14)2-4-10/h1-5,7H,6H2,(H,15,16)
InChIKeyHDVJIEIHPMLKGB-UHFFFAOYSA-N
MW330.63 g/mol
LogP4.50
Rot. Bonds3

About 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide

5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide (PubChem CID 107966029) has the molecular formula C12H9BrClNOS and a molecular weight of 330.63 g/mol. Its IUPAC name is 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide
PubChem CID107966029
Molecular FormulaC12H9BrClNOS
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(CCl)cc1)c1csc(Br)c1
InChIInChI=1S/C12H9BrClNOS/c13-11-5-9(7-17-11)12(16)15-10-3-1-8(6-14)2-4-10/h1-5,7H,6H2,(H,15,16)
InChIKeyHDVJIEIHPMLKGB-UHFFFAOYSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-chlorophenyl)thiophene-3-carboxamide
CID 43424533
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107961757
5-bromo-N-(4-pentylphenyl)thiophene-3-carboxamide
CID 63524950
5-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 37436093
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
5-bromo-N-[4-(diethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 94042730
3-bromo-N-[4-(chloromethyl)phenyl]-4-fluorobenzamide
CID 107956665
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-3-carboxamide
CID 60793170
5-bromo-N-(3,5-difluorophenyl)thiophene-3-carboxamide
CID 39642819
5-bromo-N-(3-bromo-4-methoxyphenyl)thiophene-3-carboxamide
CID 63999218
5-bromo-N-(4-fluoro-3-methylphenyl)thiophene-3-carboxamide
CID 62812532
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide (CID 107966029) is 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide is O=C(Nc1ccc(CCl)cc1)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is HDVJIEIHPMLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS/c13-11-5-9(7-17-11)12(16)15-10-3-1-8(6-14)2-4-10/h1-5,7H,6H2,(H,15,16).
What are the key properties of 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide?
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 330.63 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107966029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).