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162104291 molecular structure
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2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

ChemBase ID: 72405
Molecular Formular: C13H15BrN2OS
Molecular Mass: 327.24
Monoisotopic Mass: 326.00884611
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CCCC2)C#N)NC(=O)C(Br)CC
Canonical SMILES:
CCC(C(=O)Nc1sc2c(c1C#N)CCCC2)Br
InChI:
InChI=1S/C13H15BrN2OS/c1-2-10(14)12(17)16-13-9(7-15)8-5-3-4-6-11(8)18-13/h10H,2-6H2,1H3,(H,16,17)
InChIKey:
JWKVZVBUSXPEQT-UHFFFAOYSA-N

Cite this record

CBID:72405 http://www.chembase.cn/molecule-72405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
IUPAC Traditional name
2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
Synonyms
2-Bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)butanamide
PubChem SID
162104291
PubChem CID
62855935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
078029 external link Add to cart Please log in.
Data Source Data ID
PubChem 62855935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.249654  H Acceptors
H Donor LogD (pH = 5.5) 4.4123025 
LogD (pH = 7.4) 4.4117265  Log P 4.4123096 
Molar Refractivity 77.0832 cm3 Polarizability 28.665052 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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