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345992-88-3 molecular structure
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5-carbamoylthiophene-2-carboxylic acid

ChemBase ID: 55959
Molecular Formular: C6H5NO3S
Molecular Mass: 171.1738
Monoisotopic Mass: 170.99901403
SMILES and InChIs

SMILES:
s1c(C(=O)N)ccc1C(=O)O
Canonical SMILES:
NC(=O)c1ccc(s1)C(=O)O
InChI:
InChI=1S/C6H5NO3S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H2,7,8)(H,9,10)
InChIKey:
QHUQNZMROQKPRS-UHFFFAOYSA-N

Cite this record

CBID:55959 http://www.chembase.cn/molecule-55959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-carbamoylthiophene-2-carboxylic acid
IUPAC Traditional name
5-carbamoylthiophene-2-carboxylic acid
Synonyms
5-(Aminocarbonyl)thiophene-2-carboxylic acid
5-carbamoylthiophene-2-carboxylic acid
CAS Number
345992-88-3
MDL Number
MFCD01995749
PubChem SID
162060722
PubChem CID
723562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 723562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2948294  H Acceptors
H Donor LogD (pH = 5.5) -1.6609712 
LogD (pH = 7.4) -2.9003997  Log P 0.5267898 
Molar Refractivity 39.0666 cm3 Polarizability 14.39294 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
317 - 319°C expand Show data source
Hydrophobicity(logP)
0.434 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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