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350996-94-0 molecular structure
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methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

ChemBase ID: 26324
Molecular Formular: C8H10N2O3S
Molecular Mass: 214.2416
Monoisotopic Mass: 214.04121319
SMILES and InChIs

SMILES:
c1(c(sc(c1C)C(=O)N)N)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)sc(c1C)C(=O)N
InChI:
InChI=1S/C8H10N2O3S/c1-3-4(8(12)13-2)7(10)14-5(3)6(9)11/h10H2,1-2H3,(H2,9,11)
InChIKey:
VHKVKXQMRTVIML-UHFFFAOYSA-N

Cite this record

CBID:26324 http://www.chembase.cn/molecule-26324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
Synonyms
Methyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate
CAS Number
350996-94-0
MDL Number
MFCD01993618
PubChem SID
160989631
PubChem CID
602871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 602871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.368373  H Acceptors
H Donor LogD (pH = 5.5) 1.2407358 
LogD (pH = 7.4) 1.2407359  Log P 1.2407359 
Molar Refractivity 52.9531 cm3 Polarizability 19.32629 Å3
Polar Surface Area 95.41 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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