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91477-84-8 molecular structure
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4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine

ChemBase ID: 250580
Molecular Formular: C13H13NS
Molecular Mass: 215.31402
Monoisotopic Mass: 215.07687042
SMILES and InChIs

SMILES:
c12C(NCCc1scc2)c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1NCCc2c1ccs2
InChI:
InChI=1S/C13H13NS/c1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13/h1-5,7,9,13-14H,6,8H2
InChIKey:
BKXOJOFWZSFANH-UHFFFAOYSA-N

Cite this record

CBID:250580 http://www.chembase.cn/molecule-250580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine
IUPAC Traditional name
4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine
Synonyms
4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CAS Number
91477-84-8
MDL Number
MFCD07352240
PubChem SID
164306490
PubChem CID
6485298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14957 external link Add to cart Please log in.
Data Source Data ID
PubChem 6485298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5035328  LogD (pH = 7.4) 2.1929617 
Log P 3.2686048  Molar Refractivity 63.8987 cm3
Polarizability 24.819696 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
92 - 94°C expand Show data source
Hydrophobicity(logP)
2.799 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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