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MFCD02315111 molecular structure
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ethyl 2-amino-3-carbamoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate

ChemBase ID: 35422
Molecular Formular: C11H15N3O3S
Molecular Mass: 269.3201
Monoisotopic Mass: 269.08341236
SMILES and InChIs

SMILES:
c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)N
Canonical SMILES:
CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)N
InChI:
InChI=1S/C11H15N3O3S/c1-2-17-11(16)14-4-3-6-7(5-14)18-10(13)8(6)9(12)15/h2-5,13H2,1H3,(H2,12,15)
InChIKey:
NSIGBZABEAQJEV-UHFFFAOYSA-N

Cite this record

CBID:35422 http://www.chembase.cn/molecule-35422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-3-carbamoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
IUPAC Traditional name
ethyl 2-amino-3-carbamoyl-4H,5H,7H-thieno[2,3-c]pyridine-6-carboxylate
Synonyms
Ethyl 2-amino-3-(aminocarbonyl)-4,7-dihydro-thieno[2,3-c]pyridine-6(5H)-carboxylate
MDL Number
MFCD02315111
PubChem SID
160998729
PubChem CID
398545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038195 external link Add to cart Please log in.
Data Source Data ID
PubChem 398545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.891865  H Acceptors
H Donor LogD (pH = 5.5) 0.9081161 
LogD (pH = 7.4) 0.9081162  Log P 0.9081162 
Molar Refractivity 68.3823 cm3 Polarizability 25.320456 Å3
Polar Surface Area 98.65 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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