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Showing metabocard for 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene (HMDB0029735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:19 UTC
Update Date2022-03-07 02:52:16 UTC
HMDB IDHMDB0029735
Secondary Accession Numbers
  • HMDB29735
Metabolite Identification
Common Name5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
Description5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene, also known as 2-(5-ethynylthiophen-2-yl)-5-prop-1-ynyl-thiophene, 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. Based on a literature review very few articles have been published on 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene.
Structure
Data?1582753457
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

  Mrv0541 05061304512D          

 15 16  0  0  0  0            999 V2000
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

HMDB0029735
     RDKit          3D
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.4682   -1.8388    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365   -1.4174    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.1488   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.2008   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.2387   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.0045   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.7009   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7735   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.1324   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0422    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.0211    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0729    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -0.5493    0.7524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -1.1201    1.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -2.2025    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    0.1487   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.8239   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.1872   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3193   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -1.0375    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.7111    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.1276    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 10 14  1  0
  6 15  1  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

  Mrv0541 05061304512D          

 15 16  0  0  0  0            999 V2000
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029735

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3

> <INCHI_KEY>
DZJGBWIIRBMCFS-UHFFFAOYSA-N

> <FORMULA>
C13H8S2

> <MOLECULAR_WEIGHT>
228.333

> <EXACT_MASS>
228.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7263162029024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.577746771999999

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.624168432902849

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.38759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

HMDB0029735
     RDKit          3D
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.4682   -1.8388    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365   -1.4174    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.1488   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.2008   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.2387   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.0045   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.7009   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7735   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.1324   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0422    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.0211    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0729    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -0.5493    0.7524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -1.1201    1.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -2.2025    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    0.1487   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.8239   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.1872   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3193   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -1.0375    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.7111    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.1276    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 10 14  1  0
  6 15  1  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

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       8.705   9.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.639  -2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.800   8.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.545  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       3.974   1.175   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0       6.466   4.525   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   13                                                       
CONECT   10    4    6   14                                                  
CONECT   11    5    7   15                                                  
CONECT   12    8   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14   10   12                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

COMPND    HMDB0029735
HETATM    1  C1  UNL     1      -6.468  -1.839   1.428  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.436  -1.417   0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.185  -0.912   0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.000  -0.149  -0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.743   0.201  -1.013  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.753  -0.239  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.301  -0.004  -0.283  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.378   0.701  -1.230  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.708   0.774  -1.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.282   0.132  -0.045  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.677   0.042   0.331  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.854  -0.021   0.630  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.270  -0.073   0.998  1.00  0.00           C  
HETATM   14  S1  UNL     1       0.939  -0.549   0.752  1.00  0.00           S  
HETATM   15  S2  UNL     1      -2.598  -1.120   1.005  1.00  0.00           S  
HETATM   16  H1  UNL     1      -7.372  -2.203   1.843  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.885   0.149  -1.303  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.501   0.824  -1.912  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.177   1.187  -2.060  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.372   1.319  -1.820  1.00  0.00           H  
HETATM   21  H6  UNL     1       6.739  -1.037   0.746  1.00  0.00           H  
HETATM   22  H7  UNL     1       6.859   0.711   0.443  1.00  0.00           H  
HETATM   23  H8  UNL     1       6.345   0.128   2.100  1.00  0.00           H  
CONECT    1    2    2    2   16
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   15
CONECT    7    8    8   14
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   14
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   21   22   23
END
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SMILES for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

CC#CC1=CC=C(S1)C1=CC=C(S1)C#C
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INCHI for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(5-Ethynylthiophen-2-yl)-5-prop-1-ynyl-thiopheneHMDB
Chemical FormulaC13H8S2
Average Molecular Weight228.333
Monoisotopic Molecular Weight228.006741636
IUPAC Name2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
Traditional Name2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
CAS Registry Number17257-07-7
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C#C
InChI Identifier
InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
InChI KeyDZJGBWIIRBMCFS-UHFFFAOYSA-N
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
  • Acetylide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000931
KNApSAcK IDNot Available
Chemspider ID154080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound176914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .