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128118-34-3 molecular structure
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2-amino-5-methyl-4-phenylthiophene-3-carboxamide

ChemBase ID: 26237
Molecular Formular: C12H12N2OS
Molecular Mass: 232.30148
Monoisotopic Mass: 232.06703401
SMILES and InChIs

SMILES:
c1(c(sc(c1c1ccccc1)C)N)C(=O)N
Canonical SMILES:
Cc1sc(c(c1c1ccccc1)C(=O)N)N
InChI:
InChI=1S/C12H12N2OS/c1-7-9(8-5-3-2-4-6-8)10(11(13)15)12(14)16-7/h2-6H,14H2,1H3,(H2,13,15)
InChIKey:
WGLYCORMRHJGNI-UHFFFAOYSA-N

Cite this record

CBID:26237 http://www.chembase.cn/molecule-26237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methyl-4-phenylthiophene-3-carboxamide
IUPAC Traditional name
2-amino-5-methyl-4-phenylthiophene-3-carboxamide
Synonyms
2-Amino-5-methyl-4-phenylthiophene-3-carboxamide
CAS Number
128118-34-3
MDL Number
MFCD02854917
PubChem SID
160989544
PubChem CID
818324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.663345  H Acceptors
H Donor LogD (pH = 5.5) 2.884484 
LogD (pH = 7.4) 2.8844843  Log P 2.8844843 
Molar Refractivity 66.295 cm3 Polarizability 25.660852 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)
Hydrophobicity(logP)
1.76 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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