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350989-87-6 molecular structure
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methyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

ChemBase ID: 26454
Molecular Formular: C14H15NO3S
Molecular Mass: 277.3388
Monoisotopic Mass: 277.07726435
SMILES and InChIs

SMILES:
c1(c(sc(c1c1ccc(cc1)OC)C)N)C(=O)OC
Canonical SMILES:
COc1ccc(cc1)c1c(C)sc(c1C(=O)OC)N
InChI:
InChI=1S/C14H15NO3S/c1-8-11(9-4-6-10(17-2)7-5-9)12(13(15)19-8)14(16)18-3/h4-7H,15H2,1-3H3
InChIKey:
FAFLAZLGMWVSFQ-UHFFFAOYSA-N

Cite this record

CBID:26454 http://www.chembase.cn/molecule-26454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
CAS Number
350989-87-6
MDL Number
MFCD01922228
PubChem SID
160989761
PubChem CID
874705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 874705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.519205  H Acceptors
H Donor LogD (pH = 5.5) 3.8796496 
LogD (pH = 7.4) 3.8796496  Log P 3.8796496 
Molar Refractivity 75.7051 cm3 Polarizability 29.770365 Å3
Polar Surface Area 61.55 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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