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350990-26-0 molecular structure
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methyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

ChemBase ID: 26374
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
c1(c(c(sc1)N)C(=O)OC)c1c(ccc(c1)C)C
Canonical SMILES:
COC(=O)c1c(N)scc1c1cc(C)ccc1C
InChI:
InChI=1S/C14H15NO2S/c1-8-4-5-9(2)10(6-8)11-7-18-13(15)12(11)14(16)17-3/h4-7H,15H2,1-3H3
InChIKey:
FNJZCTOWRDLENB-UHFFFAOYSA-N

Cite this record

CBID:26374 http://www.chembase.cn/molecule-26374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CAS Number
350990-26-0
MDL Number
MFCD01922178
PubChem SID
160989681
PubChem CID
735231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.601099  H Acceptors
H Donor LogD (pH = 5.5) 4.418303 
LogD (pH = 7.4) 4.418303  Log P 4.418303 
Molar Refractivity 74.268 cm3 Polarizability 29.022976 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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