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77651-38-8 molecular structure
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2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

ChemBase ID: 13301
Molecular Formular: C8H10N2OS
Molecular Mass: 182.2428
Monoisotopic Mass: 182.05138395
SMILES and InChIs

SMILES:
c1(c(sc2c1CCC2)N)C(=O)N
Canonical SMILES:
NC(=O)c1c(N)sc2c1CCC2
InChI:
InChI=1S/C8H10N2OS/c9-7(11)6-4-2-1-3-5(4)12-8(6)10/h1-3,10H2,(H2,9,11)
InChIKey:
CIYGFKXNRTYHLB-UHFFFAOYSA-N

Cite this record

CBID:13301 http://www.chembase.cn/molecule-13301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
IUPAC Traditional name
2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
Synonyms
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide
CAS Number
77651-38-8
MDL Number
MFCD00122463
PubChem SID
160976608
PubChem CID
596881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 596881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.379569  H Acceptors
H Donor LogD (pH = 5.5) 1.7315228 
LogD (pH = 7.4) 1.731523  Log P 1.731523 
Molar Refractivity 48.9218 cm3 Polarizability 17.647907 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159 - 160°C expand Show data source
Hydrophobicity(logP)
1.211 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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