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Showing NP-Card for 2-[(2-Furanylmethyl)thio]-6-methylpyrazine (NP0337074)

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Record Information
Version2.0
Created at2024-09-11 09:09:35 UTC
Updated at2024-09-11 09:09:36 UTC
NP-MRD IDNP0337074
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(2-Furanylmethyl)thio]-6-methylpyrazine
Description2-[(2-Furanylmethyl)thio]-6-methylpyrazine, also known as ((furfurylthio)methyl)pyrazine or 6-methyl-2-pyrazinyl 2-furfuryl sulfide, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2--6-Methylpyrazine is present in aroma of pumpkin seed oil. 2-[(2-Furanylmethyl)thio]-6-methylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)


  Mrv0541 02241216132D          

 14 15  0  0  0  0            999 V2000
   -2.0817   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

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3D SDF for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)

  Mrv0541 02241216132D          

 14 15  0  0  0  0            999 V2000
   -2.0817   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN=CC(SCC2=CC=CO2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3

> <INCHI_KEY>
KVROPEIAOPWQEV-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758141210536657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.416980136333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.30662856403950467

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
56.61480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)
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PDB for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.886  -0.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.886  -1.694   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.553  -2.465   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.223  -1.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.223  -0.154   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.553   0.614   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       0.112   0.614   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.447  -0.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.782   0.614   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.186  -0.013   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.218   1.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.448   2.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.938   2.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.218   0.616   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12                                                       
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)
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SMILES for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)
CC1=CN=CC(SCC2=CC=CO2)=N1
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INCHI for NP0337074 (2-[(2-Furanylmethyl)thio]-6-methylpyrazine)
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
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Synonyms
ValueSource
(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
((Furfurylthio)methyl)pyrazineHMDB
2-(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
6-Methyl-2-pyrazinyl 2-furfuryl sulfideHMDB
FEMA 3189HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-6-methylpyrazineGenerator
Chemical FormulaC10H10N2OS
Average Mass206.2640 Da
Monoisotopic Mass206.05138 Da
IUPAC Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
Traditional Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
CAS Registry NumberNot Available
SMILES
CC1=CN=CC(SCC2=CC=CO2)=N1
InChI Identifier
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
InChI KeyKVROPEIAOPWQEV-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 thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassAryl thioethers  
Direct ParentAryl thioethers  
Alternative Parents
Substituents
  • Aryl thioether
    • 

  • Alkylarylthioether
    • 

  • Pyrazine
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP2.15ALOGPS
logP1.42ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability20.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036187  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015041  
KNApSAcK IDNot Available
Chemspider ID91254  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101005  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available