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350989-61-6 molecular structure
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methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

ChemBase ID: 26453
Molecular Formular: C13H12ClNO2S
Molecular Mass: 281.75788
Monoisotopic Mass: 281.02772731
SMILES and InChIs

SMILES:
c1(c(sc(c1c1cc(Cl)ccc1)C)N)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)sc(c1c1cccc(c1)Cl)C
InChI:
InChI=1S/C13H12ClNO2S/c1-7-10(8-4-3-5-9(14)6-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
InChIKey:
HPDKWAMZPUBCKB-UHFFFAOYSA-N

Cite this record

CBID:26453 http://www.chembase.cn/molecule-26453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CAS Number
350989-61-6
MDL Number
MFCD01922093
PubChem SID
160989760
PubChem CID
717069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 717069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.509642  H Acceptors
H Donor LogD (pH = 5.5) 4.6413655 
LogD (pH = 7.4) 4.6413655  Log P 4.6413655 
Molar Refractivity 74.0467 cm3 Polarizability 29.126793 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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