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83548-63-4 molecular structure
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4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine

ChemBase ID: 246509
Molecular Formular: C18H11ClN2S
Molecular Mass: 322.81134
Monoisotopic Mass: 322.03314704
SMILES and InChIs

SMILES:
c12c(nc(nc1Cl)c1ccccc1)scc2c1ccccc1
Canonical SMILES:
Clc1nc(nc2c1c(cs2)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H11ClN2S/c19-16-15-14(12-7-3-1-4-8-12)11-22-18(15)21-17(20-16)13-9-5-2-6-10-13/h1-11H
InChIKey:
MASLXZNRIFKASA-UHFFFAOYSA-N

Cite this record

CBID:246509 http://www.chembase.cn/molecule-246509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine
Synonyms
4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine
CAS Number
83548-63-4
MDL Number
MFCD01462067
PubChem SID
164302419
PubChem CID
4138693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12516 external link Add to cart Please log in.
Data Source Data ID
PubChem 4138693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.125803  LogD (pH = 7.4) 6.1258054 
Log P 6.125806  Molar Refractivity 102.4284 cm3
Polarizability 37.286274 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
Hydrophobicity(logP)
5.603 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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