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Showing NP-Card for 2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene (NP0143536)

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Record Information
Version2.0
Created at2022-09-01 22:19:39 UTC
Updated at2022-09-01 22:19:39 UTC
NP-MRD IDNP0143536
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene
Description 2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene is found in Geigeria burkei and Rudbeckia hirta.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)


  Mrv1652309022200192D          

 14 14  0  0  0  0            999 V2000
    2.7112    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    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
    0.5678    1.1143    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
    0.9803   -0.1553    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   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
  1  2  2  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  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
Download

3D MOL for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.1836   -2.1594    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.1812    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.1826    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1359    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.8620   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.6419   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.3569   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.8477   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.8126   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.4241   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.7230   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    0.9911   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    1.3346   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.4895   -0.3591 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.9612    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -3.1557    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.3813    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.4370    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    2.1687   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.8245   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.7475   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217    2.3618   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    0.6574   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    1.3046   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  3  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 14  1  0
  7  6  1  0
  6  5  3  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 14 10  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
  9 21  1  0
  8 20  1  0
  4 19  1  0
  3 18  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)


  Mrv1652309022200192D          

 14 14  0  0  0  0            999 V2000
    2.7112    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    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
    0.5678    1.1143    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
    0.9803   -0.1553    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   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
  1  2  2  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  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC1=CC=C(S1)C#C\C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5-

> <INCHI_KEY>
BTXGXNRHWLHJBS-WAYWQWQTSA-N

> <FORMULA>
C13H10S

> <MOLECULAR_WEIGHT>
198.28

> <EXACT_MASS>
198.050321496

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.378435041909867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3Z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.660893729

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
59.0419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3Z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)

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PDB for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.061   7.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   7.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.426  -4.027   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)
Download
SMILES for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)
CC#CC1=CC=C(S1)C#C\C=C/C=C
Download
INCHI for NP0143536 (2-[(3z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene)
InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H10S
Average Mass198.2800 Da
Monoisotopic Mass198.05032 Da
IUPAC Name2-[(3Z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene
Traditional Name2-[(3Z)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C#C\C=C/C=C
InChI Identifier
InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5-
InChI KeyBTXGXNRHWLHJBS-WAYWQWQTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Geigeria burkeiLOTUS Database
Rudbeckia hirtaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP4.83ALOGPS
logP4.66ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.04 m³·mol⁻¹ChemAxon
Polarizability23.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]