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67808-45-1 molecular structure
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5-cyanothiophene-2-carboxamide

ChemBase ID: 814524
Molecular Formular: C6H4N2OS
Molecular Mass: 152.17376
Monoisotopic Mass: 152.00443376
SMILES and InChIs

SMILES:
s1c(ccc1C#N)C(=O)N
Canonical SMILES:
N#Cc1ccc(s1)C(=O)N
InChI:
InChI=1S/C6H4N2OS/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,(H2,8,9)
InChIKey:
GTNSHAGOOXGCSA-UHFFFAOYSA-N

Cite this record

CBID:814524 http://www.chembase.cn/molecule-814524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyanothiophene-2-carboxamide
IUPAC Traditional name
5-cyanothiophene-2-carboxamide
Synonyms
5-cyanothiophene-2-carboxamide
CAS Number
67808-45-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36708 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36708 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.917061  H Acceptors
H Donor LogD (pH = 5.5) 0.7253031 
LogD (pH = 7.4) 0.72530425  Log P 0.7253031 
Molar Refractivity 37.532 cm3 Polarizability 13.766113 Å3
Polar Surface Area 66.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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