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436088-76-5 molecular structure
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4-[2-(thiophen-2-yl)acetamido]benzoic acid

ChemBase ID: 11079
Molecular Formular: C13H11NO3S
Molecular Mass: 261.29634
Monoisotopic Mass: 261.04596422
SMILES and InChIs

SMILES:
C(=O)(Cc1sccc1)Nc1ccc(C(=O)O)cc1
Canonical SMILES:
O=C(Cc1cccs1)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H11NO3S/c15-12(8-11-2-1-7-18-11)14-10-5-3-9(4-6-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKey:
FEUPGOFYXFJWIT-UHFFFAOYSA-N

Cite this record

CBID:11079 http://www.chembase.cn/molecule-11079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(thiophen-2-yl)acetamido]benzoic acid
IUPAC Traditional name
4-[2-(thiophen-2-yl)acetamido]benzoic acid
Synonyms
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CAS Number
436088-76-5
MDL Number
MFCD00450890
PubChem SID
160974386
PubChem CID
649392

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 649392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.159758  H Acceptors
H Donor LogD (pH = 5.5) 1.258918 
LogD (pH = 7.4) -0.44466963  Log P 2.6157603 
Molar Refractivity 69.789 cm3 Polarizability 25.819527 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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