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350989-89-8 molecular structure
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methyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate

ChemBase ID: 26379
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
c1(c(csc1N)c1ccc(cc1)CC)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)scc1c1ccc(cc1)CC
InChI:
InChI=1S/C14H15NO2S/c1-3-9-4-6-10(7-5-9)11-8-18-13(15)12(11)14(16)17-2/h4-8H,3,15H2,1-2H3
InChIKey:
AJHNJSDIOXJGSA-UHFFFAOYSA-N

Cite this record

CBID:26379 http://www.chembase.cn/molecule-26379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate
CAS Number
350989-89-8
MDL Number
MFCD01922139
PubChem SID
160989686
PubChem CID
735185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.607662  H Acceptors
H Donor LogD (pH = 5.5) 4.34945 
LogD (pH = 7.4) 4.34945  Log P 4.34945 
Molar Refractivity 73.8278 cm3 Polarizability 29.09987 Å3
Polar Surface Area 52.32 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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