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162104135 molecular structure
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2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

ChemBase ID: 72374
Molecular Formular: C12H13ClN2OS
Molecular Mass: 268.76242
Monoisotopic Mass: 268.04371173
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CCCC2)C#N)NC(=O)C(Cl)C
Canonical SMILES:
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCC2
InChI:
InChI=1S/C12H13ClN2OS/c1-7(13)11(16)15-12-9(6-14)8-4-2-3-5-10(8)17-12/h7H,2-5H2,1H3,(H,15,16)
InChIKey:
QDNBLWIYQROMJW-UHFFFAOYSA-N

Cite this record

CBID:72374 http://www.chembase.cn/molecule-72374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
IUPAC Traditional name
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
Synonyms
2-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide
PubChem SID
162104135
PubChem CID
43470540

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 43470540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.177944  H Acceptors
H Donor LogD (pH = 5.5) 3.7042832 
LogD (pH = 7.4) 3.7036045  Log P 3.704292 
Molar Refractivity 69.5757 cm3 Polarizability 25.919369 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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INTERNET

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