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21582-44-5 molecular structure
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3-benzoylthiophen-2-amine

ChemBase ID: 42493
Molecular Formular: C11H9NOS
Molecular Mass: 203.26026
Monoisotopic Mass: 203.04048491
SMILES and InChIs

SMILES:
c1(c(scc1)N)C(=O)c1ccccc1
Canonical SMILES:
Nc1sccc1C(=O)c1ccccc1
InChI:
InChI=1S/C11H9NOS/c12-11-9(6-7-14-11)10(13)8-4-2-1-3-5-8/h1-7H,12H2
InChIKey:
VXIMIQNIBMDZCM-UHFFFAOYSA-N

Cite this record

CBID:42493 http://www.chembase.cn/molecule-42493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzoylthiophen-2-amine
IUPAC Traditional name
3-benzoylthiophen-2-amine
Synonyms
(2-Amino-3-thienyl)(phenyl)methanone
(2-aminothien-3-yl)(phenyl)methanone
CAS Number
21582-44-5
MDL Number
MFCD01927388
PubChem SID
162047256
PubChem CID
644720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 644720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.101496  H Acceptors
H Donor LogD (pH = 5.5) 3.200111 
LogD (pH = 7.4) 3.200111  Log P 3.200111 
Molar Refractivity 57.5996 cm3 Polarizability 21.7702 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151 °C expand Show data source
149-151°C expand Show data source
152 - 154°C expand Show data source
Hydrophobicity(logP)
2.916 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
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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