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438199-49-6 molecular structure
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methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate

ChemBase ID: 26663
Molecular Formular: C15H15NO3S
Molecular Mass: 289.3495
Monoisotopic Mass: 289.07726435
SMILES and InChIs

SMILES:
c1(c2c(sc1N)CCc1c2ccc(c1)OC)C(=O)OC
Canonical SMILES:
COc1ccc2c(c1)CCc1c2c(C(=O)OC)c(s1)N
InChI:
InChI=1S/C15H15NO3S/c1-18-9-4-5-10-8(7-9)3-6-11-12(10)13(14(16)20-11)15(17)19-2/h4-5,7H,3,6,16H2,1-2H3
InChIKey:
RITWADYAQOVYSI-UHFFFAOYSA-N

Cite this record

CBID:26663 http://www.chembase.cn/molecule-26663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate
IUPAC Traditional name
methyl 2-amino-7-methoxy-4H,5H-naphtho[2,1-b]thiophene-1-carboxylate
Synonyms
methyl 2-amino-7-methoxy-4,5-dihydronaphtho[2,1-b]thiophene-1-carboxylate
Methyl 2-amino-7-methoxy-4,5-dihydronaphtho-[2,1-b]thiophene-1-carboxylate
CAS Number
438199-49-6
MDL Number
MFCD02853943
PubChem SID
160989970
PubChem CID
3717343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3717343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.394657  H Acceptors
H Donor LogD (pH = 5.5) 3.9293451 
LogD (pH = 7.4) 3.9293451  Log P 3.9293451 
Molar Refractivity 78.8671 cm3 Polarizability 30.806435 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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