4,7-DI(Para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-C)pyridine
PubChem CID
101662281
Structure
Molecular Formula
Synonyms
- Q63392363
- 4,7-DI(PARA-ETHOXYPHENYL)-6-(PARA-METHYLPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINE
Molecular Weight
467.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2015-12-18
- Modify:2024-12-28
Chemical Structure Depiction
4,7-bis(4-ethoxyphenyl)-6-(4-methylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C28H25N3O2S/c1-4-32-22-14-10-19(11-15-22)24-25(20-8-6-18(3)7-9-20)29-26(28-27(24)30-34-31-28)21-12-16-23(17-13-21)33-5-2/h6-17H,4-5H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CMNCQXJDIRCBMP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC1=CC=C(C=C1)C2=C(N=C(C3=NSN=C23)C4=CC=C(C=C4)OCC)C5=CC=C(C=C5)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C28H25N3O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
467.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
467.16674822 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
467.16674822 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
85.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
615
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-01-SG-2
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
467 99.99
468 33.04
438 17.70
466 13.89
469 10.16
License
CC BY-NC-SA
Accession ID
Authors
INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
Instrument
JEOL JMS-01-SG-2
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 75 eV
Top 5 Peaks
467 999
468 330
438 177
466 139
469 102
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe4,7-DI(PARA-ETHOXYPHENYL)-6-(PARA-METHYLPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINEhttps://massbank.eu/MassBank/Result.jsp?inchikey=CMNCQXJDIRCBMP-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license4,7-DI(PARA-ETHOXYPHENYL)-6-(PARA-METHYLPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27CMNCQXJDIRCBMP-UHFFFAOYSA-N%27)
- SpectraBase4,7-Di(para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-c)pyridinehttps://spectrabase.com/spectrum/8FnnvP5UNQT
- Wikidata4,7-bis(4-ethoxyphenyl)-6-(4-methylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridinehttps://www.wikidata.org/wiki/Q63392363
- PubChem
CONTENTS