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Showing NP-Card for 5-formylthiophene-2-carbonitrile (NP0328457)

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Record Information
Version2.0
Created at2022-09-12 11:56:44 UTC
Updated at2022-09-12 11:56:44 UTC
NP-MRD IDNP0328457
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-formylthiophene-2-carbonitrile
Description5-Formylthiophene-2-carbonitrile 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. 5-formylthiophene-2-carbonitrile is found in Capparis spinosa. Based on a literature review very few articles have been published on 5-formylthiophene-2-carbonitrile.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0328457 (5-formylthiophene-2-carbonitrile)


  Mrv1652309122213562D          

  9  9  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 N   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  3  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 NP0328457 (5-formylthiophene-2-carbonitrile)

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3D SDF for NP0328457 (5-formylthiophene-2-carbonitrile)

  Mrv1652309122213562D          

  9  9  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 N   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  3  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>
NP0328457

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H

> <INCHI_KEY>
PZIFYWVUYHMYOA-UHFFFAOYSA-N

> <FORMULA>
C6H3NOS

> <MOLECULAR_WEIGHT>
137.16

> <EXACT_MASS>
136.993534895

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
12.668158000803604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-formylthiophene-2-carbonitrile

> <JCHEM_LOGP>
1.587165142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.545136602128812

> <JCHEM_POLAR_SURFACE_AREA>
40.86

> <JCHEM_REFRACTIVITY>
35.037600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-formylthiophene-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0328457 (5-formylthiophene-2-carbonitrile)
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PDB for NP0328457 (5-formylthiophene-2-carbonitrile)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  N   UNK     0       1.060   5.160   0.000  0.00  0.00           N+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 NP0328457 (5-formylthiophene-2-carbonitrile)
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SMILES for NP0328457 (5-formylthiophene-2-carbonitrile)
O=CC1=CC=C(S1)C#N
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INCHI for NP0328457 (5-formylthiophene-2-carbonitrile)
InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H3NOS
Average Mass137.1600 Da
Monoisotopic Mass136.99353 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O=CC1=CC=C(S1)C#N
InChI Identifier
InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
InChI KeyPZIFYWVUYHMYOA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
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
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Cyanide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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 ID10681229  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12280004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]