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350999-38-1 molecular structure
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methyl 2-amino-4-(2,4-dimethoxyphenyl)thiophene-3-carboxylate

ChemBase ID: 26674
Molecular Formular: C14H15NO4S
Molecular Mass: 293.3382
Monoisotopic Mass: 293.07217897
SMILES and InChIs

SMILES:
c1(c(csc1N)c1c(cc(cc1)OC)OC)C(=O)OC
Canonical SMILES:
COc1ccc(c(c1)OC)c1csc(c1C(=O)OC)N
InChI:
InChI=1S/C14H15NO4S/c1-17-8-4-5-9(11(6-8)18-2)10-7-20-13(15)12(10)14(16)19-3/h4-7H,15H2,1-3H3
InChIKey:
CITRNEKIFXSLSJ-UHFFFAOYSA-N

Cite this record

CBID:26674 http://www.chembase.cn/molecule-26674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(2,4-dimethoxyphenyl)thiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(2,4-dimethoxyphenyl)thiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(2,4-dimethoxyphenyl)thiophene-3-carboxylate
CAS Number
350999-38-1
MDL Number
MFCD01993748
PubChem SID
160989981
PubChem CID
874654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 874654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.547808  H Acceptors
H Donor LogD (pH = 5.5) 3.0761175 
LogD (pH = 7.4) 3.0761175  Log P 3.0761175 
Molar Refractivity 77.112 cm3 Polarizability 30.54552 Å3
Polar Surface Area 70.78 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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