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1135124-02-5 molecular structure
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6-tert-butyl 2-ethyl 4H,5H,6H,7H-thieno[2,3-c]pyridine-2,6-dicarboxylate

ChemBase ID: 292809
Molecular Formular: C15H21NO4S
Molecular Mass: 311.39654
Monoisotopic Mass: 311.11912916
SMILES and InChIs

SMILES:
CCOC(=O)c1cc2c(CN(CC2)C(=O)OC(C)(C)C)s1
Canonical SMILES:
CCOC(=O)c1sc2c(c1)CCN(C2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO4S/c1-5-19-13(17)11-8-10-6-7-16(9-12(10)21-11)14(18)20-15(2,3)4/h8H,5-7,9H2,1-4H3
InChIKey:
SAUYKASEVLSPBT-UHFFFAOYSA-N

Cite this record

CBID:292809 http://www.chembase.cn/molecule-292809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl 2-ethyl 4H,5H,6H,7H-thieno[2,3-c]pyridine-2,6-dicarboxylate
IUPAC Traditional name
6-tert-butyl 2-ethyl 4H,5H,7H-thieno[2,3-c]pyridine-2,6-dicarboxylate
Synonyms
6-tert-Butyl 2-ethyl 4,5-dihydrothieno[2,3-c]pyridine-2,6(7H)-dicarboxylate
CAS Number
1135124-02-5
PubChem SID
180678340
PubChem CID
58157729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241677 Please log in.
Data Source Data ID
PubChem 58157729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.260282  LogD (pH = 7.4) 3.260282 
Log P 3.260282  Molar Refractivity 81.0586 cm3
Polarizability 31.23416 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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