Np mrd loader

Showing NP-Card for alpha-Terthienyl (NP0050658)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-27 22:00:58 UTC
Updated at2022-04-27 22:00:58 UTC
NP-MRD IDNP0050658
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Terthienyl
Description2,2':5',2''-Terthiophene, also known as terthiophene or alpha-terthienyl, belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. alpha-Terthienyl is found in Tagetes erecta , Chrysactinia mexicana, Dahlia tubulata, Echinops ritro, Echinops sphaerocephalus, Echinops talassicus, Eclipta alba, Eclipta prostrata , Flaveria trinervia, Lawrencella rosea, Pectis imberbis, Porophyllum angustissimum, Porophyllum scoparium, Rudbeckia hirta, Schoenia cassiniana, Tagetes filifolia, Tagetes laxa, Tagetes minuta and Tagetes patula. 2,2':5',2''-Terthiophene is possibly neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050658 (alpha-Terthienyl)


  Mrv1533004191520082D          

 15 17  0  0  0  0            999 V2000
    3.4719   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -1.0052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    0.4468    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
Download

3D MOL for NP0050658 (alpha-Terthienyl)

Download
3D SDF for NP0050658 (alpha-Terthienyl)

  Mrv1533004191520082D          

 15 17  0  0  0  0            999 V2000
    3.4719   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -1.0052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    0.4468    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
S1C=CC=C1C1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H

> <INCHI_KEY>
KXSFECAJUBPPFE-UHFFFAOYSA-N

> <FORMULA>
C12H8S3

> <MOLECULAR_WEIGHT>
248.38

> <EXACT_MASS>
247.97881378

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50501626818871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-bis(thiophen-2-yl)thiophene

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.595846745666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.7842

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terthiophene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0050658 (alpha-Terthienyl)
Download
PDB for NP0050658 (alpha-Terthienyl)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.481  -6.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.941  -6.691   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       4.465  -5.227   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       5.711  -4.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.957  -5.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.711  -2.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.465  -1.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.941  -0.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.481  -0.412   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       6.957  -1.876   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       7.386   0.834   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.910   2.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.156   3.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.402   2.299   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       8.926   0.834   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

Download
3D PDB for NP0050658 (alpha-Terthienyl)
Download
SMILES for NP0050658 (alpha-Terthienyl)
S1C=CC=C1C1=CC=C(S1)C1=CC=CS1
Download
INCHI for NP0050658 (alpha-Terthienyl)
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
Download
View in JSmol
Synonyms
ValueSource
2,2',5',2''-TerthienylChEBI
alpha-TerthienylChEBI
alpha-TerthiopheneChEBI
TerthiopheneChEBI
a-TerthienylGenerator
Α-terthienylGenerator
a-TerthiopheneGenerator
Α-terthiopheneGenerator
2,2,5,2''-TerthiopheneMeSH
Chemical FormulaC12H8S3
Average Mass248.3800 Da
Monoisotopic Mass247.97881 Da
IUPAC Name2,5-bis(thiophen-2-yl)thiophene
Traditional Nameterthiophene
CAS Registry NumberNot Available
SMILES
S1C=CC=C1C1=CC=C(S1)C1=CC=CS1
InChI Identifier
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
InChI KeyKXSFECAJUBPPFE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
African marigoldPlant
Chrysactinia mexicanaLOTUS Database
Dahlia tubulataLOTUS Database
Echinops ritroLOTUS Database
Echinops sphaerocephalusLOTUS Database
Echinops talassicusLOTUS Database
Eclipta albaLOTUS Database
Eclipta prostrataPlant
Flaveria trinerviaLOTUS Database
Lawrencella roseaLOTUS Database
Pectis imberbisLOTUS Database
Porophyllum angustissimumLOTUS Database
Porophyllum scopariumLOTUS Database
Rudbeckia hirtaLOTUS Database
Schoenia cassinianaLOTUS Database
Tagetes filifoliaLOTUS Database
Tagetes laxaLOTUS Database
Tagetes minutaLOTUS Database
Tagetes patulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBi- and oligothiophenes  
Sub ClassNot Available
Direct ParentBi- and oligothiophenes  
Alternative Parents
Substituents
  • Bithiophene
    • 

  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP5.11ALOGPS
logP4.6ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.78 m³·mol⁻¹ChemAxon
Polarizability26.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001294  
Chemspider IDNot Available
KEGG Compound IDC08460  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65067  
PDB IDNot Available
ChEBI ID10335  
Good Scents IDNot Available
References
General ReferencesNot Available