3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide

C13H12BrNOS2 — CID 47219653

IUPAC3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
SMILESO=C(NCCSc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H12BrNOS2/c14-11-6-8-18-12(11)13(16)15-7-9-17-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16)
InChIKeyFFMUOWINZLSBND-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.03
Rot. Bonds5

About 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide

3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide (PubChem CID 47219653) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
PubChem CID47219653
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC Name3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
SMILESO=C(NCCSc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H12BrNOS2/c14-11-6-8-18-12(11)13(16)15-7-9-17-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16)
InChIKeyFFMUOWINZLSBND-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
CID 4985303
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
3-bromo-2-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103979113
3-bromo-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63801472
2-amino-N-(2-phenylsulfanylethyl)benzamide
CID 60977100
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 80965861
N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylthiophene-2-carboxamide
CID 27883847
2-bromo-4-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103763452
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658
3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 79039212
3-bromo-N-[3-oxo-3-(propylamino)propyl]thiophene-2-carboxamide
CID 47343371

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide (CID 47219653) is 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide is O=C(NCCSc1ccccc1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide?
The InChIKey is FFMUOWINZLSBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c14-11-6-8-18-12(11)13(16)15-7-9-17-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16).
What are the key properties of 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide?
3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 47219653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).