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Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate

PubChem CID
630972
Structure
Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate_small.png
Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate_3D_Structure.png
Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate__Crystal_Structure.png
Molecular Formula
Synonyms
  • 28831-35-8
  • ethyl [(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio]acetate
  • Ethyl 2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate
  • Oprea1_230985
  • IFLab1_003711
Molecular Weight
340.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Nguyen Tien, Cong; Nguyen Tan, Quang; Pham Duc, Dung; Tran Hoang, Phuong; Nguyen Dang, Dat; Truong Minh, Luong; Van Meervelt, Luc. Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate. Acta Crystallographica Section E 2020;76(5):668-672. DOI: 10.1107/S2056989020005071
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
11.8865 Å
b
5.1298 Å
c
28.2942 Å
α
90 °
β
93.667 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0530

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H16N2O3S/c1-2-23-16(21)12-24-18-19-15-11-7-6-10-14(15)17(22)20(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QVKXKIKQLLSBEU-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H16N2O3S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
340.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
340.08816355 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
340.08816355 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
84.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
502
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
297083
Library
Main library
Total Peaks
192
m/z Top Peak
340
m/z 2nd Highest
221
m/z 3rd Highest
267
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    (4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid ethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    (4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid ethyl ester
    https://spectrabase.com/spectrum/IHJ2pX87MXS
    acetic acid, [(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]-, ethylester
    https://spectrabase.com/spectrum/HdqSMV2XQn4
  5. Springer Nature
  6. PubChem
  7. PATENTSCOPE (WIPO)
CONTENTS