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330635-60-4 molecular structure
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2-[2-(thiophen-2-yl)acetamido]benzoic acid

ChemBase ID: 12514
Molecular Formular: C13H11NO3S
Molecular Mass: 261.29634
Monoisotopic Mass: 261.04596422
SMILES and InChIs

SMILES:
c1c(c(ccc1)C(=O)O)NC(=O)Cc1sccc1
Canonical SMILES:
O=C(Nc1ccccc1C(=O)O)Cc1cccs1
InChI:
InChI=1S/C13H11NO3S/c15-12(8-9-4-3-7-18-9)14-11-6-2-1-5-10(11)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKey:
YBFXZOGWPLCRJL-UHFFFAOYSA-N

Cite this record

CBID:12514 http://www.chembase.cn/molecule-12514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(thiophen-2-yl)acetamido]benzoic acid
IUPAC Traditional name
2-[2-(thiophen-2-yl)acetamido]benzoic acid
Synonyms
2-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CAS Number
330635-60-4
MDL Number
MFCD00980015
PubChem SID
160975821
PubChem CID
652212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 652212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5595906  H Acceptors
H Donor LogD (pH = 5.5) 1.3314433 
LogD (pH = 7.4) -0.09095771  Log P 3.2657602 
Molar Refractivity 69.789 cm3 Polarizability 25.821402 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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