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MFCD09702235 molecular structure
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2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

ChemBase ID: 280223
Molecular Formular: C8H13N3O2S
Molecular Mass: 215.27272
Monoisotopic Mass: 215.07284767
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)CCSC)N)C(=O)N
Canonical SMILES:
CSCCC1NC(=C(C1=O)C(=O)N)N
InChI:
InChI=1S/C8H13N3O2S/c1-14-3-2-4-6(12)5(8(10)13)7(9)11-4/h4,11H,2-3,9H2,1H3,(H2,10,13)
InChIKey:
WCLTWEFSRNQEBI-UHFFFAOYSA-N

Cite this record

CBID:280223 http://www.chembase.cn/molecule-280223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
IUPAC Traditional name
2-amino-5-[2-(methylsulfanyl)ethyl]-4-oxo-1,5-dihydropyrrole-3-carboxamide
Synonyms
2-amino-5-[2-(methylthio)ethyl]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
MDL Number
MFCD09702235
PubChem SID
180665754
PubChem CID
16228874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87313 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.828878  H Acceptors
H Donor LogD (pH = 5.5) -1.3479507 
LogD (pH = 7.4) -3.0617454  Log P -0.5897174 
Molar Refractivity 65.1083 cm3 Polarizability 21.170757 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.852 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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