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213462-19-2 molecular structure
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4-(4-methoxyphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

ChemBase ID: 91934
Molecular Formular: C14H15NOS
Molecular Mass: 245.34
Monoisotopic Mass: 245.08743511
SMILES and InChIs

SMILES:
s1ccc2c1CCNC2c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C1NCCc2c1ccs2
InChI:
InChI=1S/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3
InChIKey:
YZMKEDMYYJQGRD-UHFFFAOYSA-N

Cite this record

CBID:91934 http://www.chembase.cn/molecule-91934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
IUPAC Traditional name
4-(4-methoxyphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
Synonyms
4-(4-Methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine, tech
4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CAS Number
213462-19-2
MDL Number
MFCD00177096
PubChem SID
162078632
PubChem CID
2736769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40353525  LogD (pH = 7.4) 2.1111372 
Log P 3.1109335  Molar Refractivity 70.3619 cm3
Polarizability 27.322283 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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