Np mrd loader

Showing NP-Card for 1-(2-Thienyl)-1,2-propanedione (NP0338210)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:21:29 UTC
Updated at2024-09-11 14:21:29 UTC
NP-MRD IDNP0338210
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2-Thienyl)-1,2-propanedione
Description1-(2-Thienyl)-1,2-propanedione, also known as 2-pyruvoylthiophene, belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. 1-(2-Thienyl)-1,2-propanedione is a flavouring ingredient. 1-(2-Thienyl)-1,2-propanedione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338210 (1-(2-Thienyl)-1,2-propanedione)


  Mrv0541 05061311332D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    1.2352    0.6294    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
   -0.1467    2.3518    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for NP0338210 (1-(2-Thienyl)-1,2-propanedione)

Download
3D SDF for NP0338210 (1-(2-Thienyl)-1,2-propanedione)

  Mrv0541 05061311332D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    1.2352    0.6294    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
   -0.1467    2.3518    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

> <INCHI_KEY>
FDYDDUUWFJQMQC-UHFFFAOYSA-N

> <FORMULA>
C7H6O2S

> <MOLECULAR_WEIGHT>
154.186

> <EXACT_MASS>
154.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.860288147736387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-2-yl)propane-1,2-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.7329943753333334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.87042942315849

> <JCHEM_PKA_STRONGEST_BASIC>
-8.65908052444557

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
38.6967

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338210 (1-(2-Thienyl)-1,2-propanedione)
Download
PDB for NP0338210 (1-(2-Thienyl)-1,2-propanedione)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2   10                                                       
CONECT    5    1    7    8                                                  
CONECT    6    3    7   10                                                  
CONECT    7    5    6    9                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0338210 (1-(2-Thienyl)-1,2-propanedione)
Download
SMILES for NP0338210 (1-(2-Thienyl)-1,2-propanedione)
CC(=O)C(=O)C1=CC=CS1
Download
INCHI for NP0338210 (1-(2-Thienyl)-1,2-propanedione)
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
Download
View in JSmol
Synonyms
ValueSource
1-(2-Thienyl)propane-1,2-dioneHMDB
2-PyruvoylthiopheneHMDB
Chemical FormulaC7H6O2S
Average Mass154.1860 Da
Monoisotopic Mass154.00885 Da
IUPAC Name1-(thiophen-2-yl)propane-1,2-dione
Traditional Name1-(thiophen-2-yl)propane-1,2-dione
CAS Registry NumberNot Available
SMILES
CC(=O)C(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
InChI KeyFDYDDUUWFJQMQC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl ketones  
Alternative Parents
Substituents
  • Aryl ketone
    • 

  • Alpha-diketone
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.47ALOGPS
logP1.73ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.87ChemAxon
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.7 m³·mol⁻¹ChemAxon
Polarizability14.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040002  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019684  
KNApSAcK IDNot Available
Chemspider ID75476  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83652  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available