Np mrd loader

Showing NP-Card for 2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene (NP0292280)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 23:44:15 UTC
Updated at2022-09-09 23:44:15 UTC
NP-MRD IDNP0292280
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene
DescriptionAC1NST6R 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. 2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene is found in Eclipta alba. AC1NST6R is possibly neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)


  Mrv1533004201504472D          

 13 13  0  0  0  0            999 V2000
    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
   -1.7844   -2.8250    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  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.9500    0.7147    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.5079    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.2433    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.0120    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.2441   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.3596   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -1.3801   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.2854   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0699   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.1309   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    0.3870   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.1828    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.7401    0.1721 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.9012    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.1888   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.2372   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.0685   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    1.6377    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    1.3758    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  3
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 13  1  0
  5  4  1  0
  4  3  3  0
  3  2  1  0
  2  1  3  0
 13  8  1  0
 12 18  1  0
 12 19  1  0
 11 17  1  0
  7 16  1  0
  6 15  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)


  Mrv1533004201504472D          

 13 13  0  0  0  0            999 V2000
    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
   -1.7844   -2.8250    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  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292280

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2

> <INCHI_KEY>
QVLQCDBLHFENOC-UHFFFAOYSA-N

> <FORMULA>
C12H6S

> <MOLECULAR_WEIGHT>
182.24

> <EXACT_MASS>
182.019021367

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
20.776181659706157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7710919569999994

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.785900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)

Download
PDB for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.393   7.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.426  -4.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.331  -5.273   0.000  0.00  0.00           C+0
HETATM   13  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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)
Download
SMILES for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)
C=CC#CC1=CC=C(S1)C#CC#C
Download
INCHI for NP0292280 (2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene)
InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H6S
Average Mass182.2400 Da
Monoisotopic Mass182.01902 Da
IUPAC Name2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene
Traditional Name2-(but-3-en-1-yn-1-yl)-5-(buta-1,3-diyn-1-yl)thiophene
CAS Registry NumberNot Available
SMILES
C=CC#CC1=CC=C(S1)C#CC#C
InChI Identifier
InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
InChI KeyQVLQCDBLHFENOC-UHFFFAOYSA-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
Eclipta albaLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiophenes  
Sub Class2,5-disubstituted thiophenes  
Direct Parent2,5-disubstituted thiophenes  
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Acetylide
    • 

  • 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
logP3.82ALOGPS
logP3.77ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.79 m³·mol⁻¹ChemAxon
Polarizability20.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315560  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]