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218158-03-3 molecular structure
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2-amino-N-(thiophen-2-ylmethyl)benzamide

ChemBase ID: 279631
Molecular Formular: C12H12N2OS
Molecular Mass: 232.30148
Monoisotopic Mass: 232.06703401
SMILES and InChIs

SMILES:
c1(C(=O)NCc2sccc2)c(N)cccc1
Canonical SMILES:
O=C(c1ccccc1N)NCc1cccs1
InChI:
InChI=1S/C12H12N2OS/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8,13H2,(H,14,15)
InChIKey:
CDOLIILWKFPIOS-UHFFFAOYSA-N

Cite this record

CBID:279631 http://www.chembase.cn/molecule-279631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-(thiophen-2-ylmethyl)benzamide
IUPAC Traditional name
2-amino-N-(thiophen-2-ylmethyl)benzamide
Synonyms
2-amino-N-(2-thienylmethyl)benzamide
2-amino-N-(thien-2-ylmethyl)benzamide
CAS Number
218158-03-3
MDL Number
MFCD00116353
PubChem SID
164335541
PubChem CID
2797822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2797822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.234351  H Acceptors
H Donor LogD (pH = 5.5) 2.505221 
LogD (pH = 7.4) 2.505981  Log P 2.5059907 
Molar Refractivity 66.236 cm3 Polarizability 24.390348 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.168 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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