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162104748 molecular structure
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N-benzylthiophene-3-carboxamide

ChemBase ID: 90403
Molecular Formular: C12H11NOS
Molecular Mass: 217.28684
Monoisotopic Mass: 217.05613498
SMILES and InChIs

SMILES:
N(Cc1ccccc1)C(=O)c1cscc1
Canonical SMILES:
O=C(c1cscc1)NCc1ccccc1
InChI:
InChI=1S/C12H11NOS/c14-12(11-6-7-15-9-11)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)
InChIKey:
XOKGTSIZQGDDIQ-UHFFFAOYSA-N

Cite this record

CBID:90403 http://www.chembase.cn/molecule-90403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzylthiophene-3-carboxamide
IUPAC Traditional name
N-benzylthiophene-3-carboxamide
Synonyms
N-Benzylthiophene-3-carboxamide
PubChem SID
162104748
PubChem CID
27307567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR60024 external link Add to cart Please log in.
Data Source Data ID
PubChem 27307567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.946568  H Acceptors
H Donor LogD (pH = 5.5) 2.5524771 
LogD (pH = 7.4) 2.5524771  Log P 2.5524774 
Molar Refractivity 61.7515 cm3 Polarizability 23.253233 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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