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438532-72-0 molecular structure
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2-methyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate

ChemBase ID: 26276
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
c1(c(sc(c1C)C(=O)OC)N)C(=O)OCCC
Canonical SMILES:
CCCOC(=O)c1c(N)sc(c1C)C(=O)OC
InChI:
InChI=1S/C11H15NO4S/c1-4-5-16-10(13)7-6(2)8(11(14)15-3)17-9(7)12/h4-5,12H2,1-3H3
InChIKey:
IFISJQMZJNEHMG-UHFFFAOYSA-N

Cite this record

CBID:26276 http://www.chembase.cn/molecule-26276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
IUPAC Traditional name
2-methyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Synonyms
2-Methyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CAS Number
438532-72-0
MDL Number
MFCD02056500
PubChem SID
160989583
PubChem CID
607622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 607622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.969203  H Acceptors
H Donor LogD (pH = 5.5) 3.272903 
LogD (pH = 7.4) 3.272903  Log P 3.272903 
Molar Refractivity 65.1726 cm3 Polarizability 24.551073 Å3
Polar Surface Area 78.62 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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