Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
PubChem CID
630972
Structure
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
Chemical Structure Depiction
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
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
ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
QVKXKIKQLLSBEU-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H16N2O3S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 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
- SCHEMBL6033987
- ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
- QVKXKIKQLLSBEU-UHFFFAOYSA-N
- HMS1422I15
- STK109761
- AKOS000269140
- IDI1_009818
- EU-0053202
- SR-01000538032
- SR-01000538032-1
- F0786-0001
- ethyl [(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate
- ethyl 2-((4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio)acetate
- ETHYL 2-[(4-OXO-3-PHENYLQUINAZOLIN-2-YL)SULFANYL]ACETATE
- ethyl-2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio]acetate
- Ethyl [(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]acetate #
- (4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid ethyl ester
Property Name
Property Value
Reference
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)
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.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QVKXKIKQLLSBEU-UHFFFAOYSA-N
- Crystallography Open Database (COD)LICENSEAll 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/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData 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 esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid ethyl esterhttps://spectrabase.com/spectrum/IHJ2pX87MXSacetic acid, [(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]-, ethylesterhttps://spectrabase.com/spectrum/HdqSMV2XQn4
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 390839119https://pubchem.ncbi.nlm.nih.gov/substance/390839119
CONTENTS