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122375-70-6 molecular structure
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3-amino-5-phenylthiophene-2-carboxamide

ChemBase ID: 78401
Molecular Formular: C11H10N2OS
Molecular Mass: 218.2749
Monoisotopic Mass: 218.05138395
SMILES and InChIs

SMILES:
s1c(c(cc1c1ccccc1)N)C(=O)N
Canonical SMILES:
NC(=O)c1sc(cc1N)c1ccccc1
InChI:
InChI=1S/C11H10N2OS/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,12H2,(H2,13,14)
InChIKey:
DYRYDYQWWQHRQE-UHFFFAOYSA-N

Cite this record

CBID:78401 http://www.chembase.cn/molecule-78401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-phenylthiophene-2-carboxamide
IUPAC Traditional name
3-amino-5-phenylthiophene-2-carboxamide
Synonyms
3-Amino-5-phenylthiophene-2-carboxamide
CAS Number
122375-70-6
MDL Number
MFCD00068129
PubChem SID
162043170
PubChem CID
2756534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR18408 external link Add to cart Please log in.
Data Source Data ID
PubChem 2756534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.333803  H Acceptors
H Donor LogD (pH = 5.5) 2.201773 
LogD (pH = 7.4) 2.201773  Log P 2.201773 
Molar Refractivity 61.647 cm3 Polarizability 23.895948 Å3
Polar Surface Area 69.11 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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