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Showing NP-Card for thiophene-2,5-dicarbaldehyde (NP0286833)

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Record Information
Version2.0
Created at2022-09-09 15:36:27 UTC
Updated at2022-09-09 15:36:27 UTC
NP-MRD IDNP0286833
Secondary Accession NumbersNone
Natural Product Identification
Common Namethiophene-2,5-dicarbaldehyde
Description2,5-Thiophenedicarboxaldehyde belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. thiophene-2,5-dicarbaldehyde is found in Capparis spinosa. thiophene-2,5-dicarbaldehyde was first documented in 2014 (PMID: 29861878). Based on a literature review a small amount of articles have been published on 2,5-Thiophenedicarboxaldehyde (PMID: 29373560) (PMID: 35146413) (PMID: 30319959) (PMID: 24966893).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0286833 (thiophene-2,5-dicarbaldehyde)


  Mrv1652309092217362D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for NP0286833 (thiophene-2,5-dicarbaldehyde)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.3251    1.1222   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.0528   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.0117   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.0391   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.8243    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    0.4336    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.9399    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    2.1441    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.2847    0.2912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -0.8302   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -2.0182   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.6029    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    0.3258    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  9  1  0
  6  7  1  0
  7  8  2  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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3D SDF for NP0286833 (thiophene-2,5-dicarbaldehyde)


  Mrv1652309092217362D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CC1=CC=C(S1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H

> <INCHI_KEY>
OTMRXENQDSQACG-UHFFFAOYSA-N

> <FORMULA>
C6H4O2S

> <MOLECULAR_WEIGHT>
140.16

> <EXACT_MASS>
139.993200543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.87163061625645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2,5-dicarbaldehyde

> <JCHEM_LOGP>
1.443571298333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.24825866622316

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
35.9

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2,5-dicarbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0286833 (thiophene-2,5-dicarbaldehyde)

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PDB for NP0286833 (thiophene-2,5-dicarbaldehyde)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0286833 (thiophene-2,5-dicarbaldehyde)
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SMILES for NP0286833 (thiophene-2,5-dicarbaldehyde)
O=CC1=CC=C(S1)C=O
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INCHI for NP0286833 (thiophene-2,5-dicarbaldehyde)
InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H4O2S
Average Mass140.1600 Da
Monoisotopic Mass139.99320 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O=CC1=CC=C(S1)C=O
InChI Identifier
InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H
InChI KeyOTMRXENQDSQACG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capparis spinosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2,  and C5-positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiophenes  
Sub Class2,5-disubstituted thiophenes  
Direct Parent2,5-disubstituted thiophenes  
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
    • 

  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID510927  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound587784  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chen X, Yu J, Cui H, Xia S, Zhang X, Yang B: Effect of Temperature on Flavor Compounds and Sensory Characteristics of Maillard Reaction Products Derived from Mushroom Hydrolysate. Molecules. 2018 Jan 26;23(2). pii: molecules23020247. doi: 10.3390/molecules23020247. [PubMed:29373560  ] 
  2. Ni ZJ, Wei CK, Zheng AR, Thakur K, Zhang JG, Wei ZJ: Analysis of key precursor peptides and flavor components of flaxseed derived Maillard reaction products based on iBAQ mass spectrometry and molecular sensory science. Food Chem X. 2022 Jan 22;13:100224. doi: 10.1016/j.fochx.2022.100224. eCollection  2022 Mar 30. [PubMed:35146413  ] 
  3. Li X, Guo X, Cheng Y, Zhao X, Fang Z, Luo Y, Xia S, Feng Y, Chen J, Yuan WE: pH-Responsive Cross-Linked Low Molecular Weight Polyethylenimine as an Efficient Gene Vector for Delivery of Plasmid DNA Encoding Anti-VEGF-shRNA for Tumor Treatment. Front Oncol. 2018 Sep 25;8:354. doi: 10.3389/fonc.2018.00354. eCollection 2018. [PubMed:30319959  ] 
  4. Haque SA, Hossain MA: Molecular Recognition of Perchlorate Anion With a Cryptand-Based Synthetic Receptor. Adv Sci Technol. 2014 Sep-Oct;8(2):73-76. [PubMed:29861878  ] 
  5. Grucela-Zajac M, Bijak K, Kula S, Filapek M, Wiacek M, Janeczek H, Skorka L, Gasiorowski J, Hingerl K, Sariciftci NS, Nosidlak N, Lewinska G, Sanetra J, Schab-Balcerzak E: (Photo)physical Properties of New Molecular Glasses End-Capped with Thiophene Rings Composed of Diimide and Imine Units. J Phys Chem C Nanomater Interfaces. 2014 Jun 19;118(24):13070-13086. doi:  10.1021/jp501168b. Epub 2014 May 21. [PubMed:24966893  ] 
  6. LOTUS database [Link]