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908494-87-1 molecular structure
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5-bromo-N-(propan-2-yl)thiophene-2-carboxamide

ChemBase ID: 28284
Molecular Formular: C8H10BrNOS
Molecular Mass: 248.1401
Monoisotopic Mass: 246.96664695
SMILES and InChIs

SMILES:
c1(sc(cc1)Br)C(=O)NC(C)C
Canonical SMILES:
CC(NC(=O)c1ccc(s1)Br)C
InChI:
InChI=1S/C8H10BrNOS/c1-5(2)10-8(11)6-3-4-7(9)12-6/h3-5H,1-2H3,(H,10,11)
InChIKey:
HZWCBYUNRDYUJM-UHFFFAOYSA-N

Cite this record

CBID:28284 http://www.chembase.cn/molecule-28284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(propan-2-yl)thiophene-2-carboxamide
IUPAC Traditional name
5-bromo-N-isopropylthiophene-2-carboxamide
Synonyms
5-bromo-N-isopropyl-2-thiophenecarboxamide
5-Bromo-N-isopropylthiophene-2-carboxamide
CAS Number
908494-87-1
MDL Number
MFCD08593344
PubChem SID
160991591
PubChem CID
17148620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17148620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.728274  H Acceptors
H Donor LogD (pH = 5.5) 2.668575 
LogD (pH = 7.4) 2.668575  Log P 2.668575 
Molar Refractivity 52.8731 cm3 Polarizability 20.340511 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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