An official website of the United States government

11-(3-Methoxyphenyl)-3,5-dimethyl-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione

PubChem CID
2816680
Structure
11-(3-Methoxyphenyl)-3,5-dimethyl-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione_small.png
11-(3-Methoxyphenyl)-3,5-dimethyl-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione_3D_Structure.png
Molecular Formula
Synonyms
  • CCG-46664
  • SR-01000003554
  • SR-01000003554-1
  • SR-01000003554-2
Molecular Weight
367.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
11-(3-Methoxyphenyl)-3,5-dimethyl-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

11-(3-methoxyphenyl)-3,5-dimethyl-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H17N3O3S/c1-10-7-11(2)20-18-15(10)16-17(26-18)19(24)22(9-14(23)21-16)12-5-4-6-13(8-12)25-3/h4-8H,9H2,1-3H3,(H,21,23)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KEGNBGPNPARSIS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(CC(=O)N3)C4=CC(=CC=C4)OC)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H17N3O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
367.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
367.09906259 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
367.09906259 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
99.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
574
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2011.04.04)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Instrument Name
Bio-Rad FTS
Technique
KBr1 0.56mg
Source of Spectrum
Forensic Spectral Research
Source of Sample
Maybridge, Part of Thermo Fisher Scientific
Catalog Number
HTS12901
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 ATR-IR Spectra

Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Maybridge, Part of Thermo Fisher Scientific
Catalog Number
HTS12901/BB
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Raman Spectra

Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Maybridge, Part of Thermo Fisher Scientific
Catalog Number
HTS12901/BB
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. SpectraBase
    4-(3-Methoxyphenyl)-8,10-dimethyl-3,4-dihydro-1H-pyrido[3',2':4,5]thieno[3-2-e][1,4]diazepine-2,5-dione
    https://spectrabase.com/spectrum/7976wT5siie
    4-(3-Methoxyphenyl)-8,10-dimethyl-3,4-dihydro-1H-pyrido[3',2':4,5]thieno[3-2-e][1,4]diazepine-2,5-dione
    https://spectrabase.com/spectrum/5bapSIpuQ2S
    4-(3-Methoxyphenyl)-8,10-dimethyl-3,4-dihydro-1H-pyrido[3',2':4,5]thieno[3-2-e][1,4]diazepine-2,5-dione
    https://spectrabase.com/spectrum/Ci65uXJZJFU
  2. PubChem
CONTENTS