NP-MRD: Showing NP-Card for 2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene (NP0237417)

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Record Information

Version

2.0

Created at

2022-09-06 20:32:53 UTC

Updated at

2022-09-06 20:32:53 UTC

NP-MRD ID

NP0237417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene

Description

2-(Hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Thus, 2-(hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene is considered to be an oxygenated hydrocarbon lipid molecule. 2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene is found in Ambrosia chamissonis, Ambrosia polystachya, Blainvillea acmella, Centaurea cineraria, Chaenactis douglasii, Neurolaena lobata, Picradeniopsis multiflora, Pluchea sagittalis, Pterocaulon balansae and Rudbeckia hirta. 2-(Hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.426  -4.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.331  -5.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.236  -6.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.610  -7.926   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   14                                                  
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7    4                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
Thiophene-a	MeSH

Chemical Formula

C₁₃H₈S

Average Mass

196.2700 Da

Monoisotopic Mass

196.03467 Da

IUPAC Name

2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene

Traditional Name

2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene

CAS Registry Number

Not Available

SMILES

CC#CC1=CC=C(S1)C#CC#CC=C

InChI Identifier

InChI=1S/C13H8S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,10-11H,1H2,2H3

InChI Key

CHXZRHMQQRUVHF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ambrosia chamissonis	LOTUS Database	35616633
Ambrosia polystachya	LOTUS Database	35616633
Blainvillea acmella	LOTUS Database	35616633
Centaurea cineraria	LOTUS Database	35616633
Chaenactis douglasii	LOTUS Database	35616633
Neurolaena lobata	LOTUS Database	35616633
Picradeniopsis multiflora	LOTUS Database	35616633
Pluchea sagittalis	LOTUS Database	35616633
Pterocaulon balansae	LOTUS Database	35616633
Rudbeckia hirta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Heteroaromatic compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.69	ALOGPS
logP	4.61	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.29 m³·mol⁻¹	ChemAxon
Polarizability	23.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene (NP0237417)

MOL for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

3D MOL for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

3D SDF for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

3D-SDF for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

PDB for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

3D PDB for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

SMILES for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

INCHI for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

Structure for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)

3D Structure for NP0237417 (2-(hex-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene)