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Showing NP-Card for 3-Acetyl-2,5-dimethylthiophene (NP0337726)

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Record Information
Version2.0
Created at2024-09-11 12:06:54 UTC
Updated at2024-09-11 12:06:55 UTC
NP-MRD IDNP0337726
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Acetyl-2,5-dimethylthiophene
Description3-Acetyl-2,5-dimethylthiophene, also known as 1-(2,5-dimethyl-3-thienyl)-ethanone or 2,5-dimethyl-3-acetylthiophene, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-2,5-dimethylthiophene is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Acetyl-2,5-dimethylthiophene is a burnt, meaty, and roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337726 (3-Acetyl-2,5-dimethylthiophene)


  Mrv0541 05061311582D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    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
    1.2352    0.6294    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
    1.4652   -0.8227    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -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
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0337726 (3-Acetyl-2,5-dimethylthiophene)

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3D SDF for NP0337726 (3-Acetyl-2,5-dimethylthiophene)

  Mrv0541 05061311582D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    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
    1.2352    0.6294    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
    1.4652   -0.8227    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -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
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337726

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

> <INCHI_KEY>
PUSJAEJRDNPYKM-UHFFFAOYSA-N

> <FORMULA>
C8H10OS

> <MOLECULAR_WEIGHT>
154.229

> <EXACT_MASS>
154.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.911530301005524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,5-dimethylthiophen-3-yl)ethan-1-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.6030569063333338

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.803891823940972

> <JCHEM_PKA_STRONGEST_BASIC>
-7.389765679660723

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.6792

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,5-dimethylthiophen-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337726 (3-Acetyl-2,5-dimethylthiophene)
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PDB for NP0337726 (3-Acetyl-2,5-dimethylthiophene)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.109  -2.943   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    6                                                            
CONECT    3    7                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4   10                                                  
CONECT    6    2    8    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    6    7                                                  
CONECT    9    6                                                            
CONECT   10    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337726 (3-Acetyl-2,5-dimethylthiophene)
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SMILES for NP0337726 (3-Acetyl-2,5-dimethylthiophene)
CC(=O)C1=C(C)SC(C)=C1
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INCHI for NP0337726 (3-Acetyl-2,5-dimethylthiophene)
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
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Synonyms
ValueSource
1-(2,5-Dimethyl-3-thienyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanone, 9ciHMDB
2,5-Dimethyl-3-acetylthiopheneHMDB
2,5-Dimethyl-3-thienyl methyl ketoneHMDB
2,5-Dimethyl-3-thienyl methyl ketone, 8ciHMDB
2,5-Dimethylthiophen-3-yl methyl ketoneHMDB
3-Acetyl-2,5-dimethyl thiopheneHMDB
DimethylthienylcetoneHMDB
FEMA 3527HMDB
Ketone, 2,5-dimethyl-3-thienyl methylHMDB
Chemical FormulaC8H10OS
Average Mass154.2290 Da
Monoisotopic Mass154.04524 Da
IUPAC Name1-(2,5-dimethylthiophen-3-yl)ethan-1-one
Traditional Name1-(2,5-dimethylthiophen-3-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(C)SC(C)=C1
InChI Identifier
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyPUSJAEJRDNPYKM-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 alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • 2,3,5-trisubstituted thiophene
    • 

  • 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
logP2.12ALOGPS
logP2.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.68 m³·mol⁻¹ChemAxon
Polarizability16.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040589  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020372  
KNApSAcK IDNot Available
Chemspider ID453745  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520191  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available