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Showing NP-Card for (+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene (NP0082970)

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Record Information
Version2.0
Created at2022-04-29 04:02:00 UTC
Updated at2022-04-29 04:02:00 UTC
NP-MRD IDNP0082970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene
Description2-METHYL-5-(THIOPHEN-2-YL)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. (+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene is found in Echinops grijissi. Based on a literature review very few articles have been published on 2-METHYL-5-(THIOPHEN-2-YL)THIOPHENE.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)


  Mrv1652304282200002D          

 11 12  0  0  0  0            999 V2000
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 C   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
  1  5  1  0  0  0  0
  1  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
M  END
Download

3D MOL for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.9428    0.2994    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.1042    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.7467   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.7556   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.0848    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.2583    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.3704   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -0.0204   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.9270    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    1.3010    1.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    0.8620    1.0359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.5619    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.2299    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    0.4820   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -1.3871   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.4151   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.1427   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -0.4804   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    1.3314    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 11  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)


  Mrv1652304282200002D          

 11 12  0  0  0  0            999 V2000
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 C   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
  1  5  1  0  0  0  0
  1  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
M  END
> <DATABASE_ID>
NP0082970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8S2/c1-7-4-5-9(11-7)8-3-2-6-10-8/h2-6H,1H3

> <INCHI_KEY>
JFMOEAUCEDWSLO-UHFFFAOYSA-N

> <FORMULA>
C9H8S2

> <MOLECULAR_WEIGHT>
180.28

> <EXACT_MASS>
180.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.507807320687935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2,2'-bithiophene

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.8206280666666665

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.030300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,2'-bithiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)

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PDB for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.099  -2.782   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.591   0.569   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       4.021   3.279   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    1    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)
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SMILES for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)
CC1=CC=C(S1)C1=CC=CS1
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INCHI for NP0082970 ((+)-5-(3-Acetoxy-4-isovalero-yloxybut-1-ynyl)-2,2'-bithiophene)
InChI=1S/C9H8S2/c1-7-4-5-9(11-7)8-3-2-6-10-8/h2-6H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H8S2
Average Mass180.2800 Da
Monoisotopic Mass180.00674 Da
IUPAC Name5-methyl-2,2'-bithiophene
Traditional Name5-methyl-2,2'-bithiophene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(S1)C1=CC=CS1
InChI Identifier
InChI=1S/C9H8S2/c1-7-4-5-9(11-7)8-3-2-6-10-8/h2-6H,1H3
InChI KeyJFMOEAUCEDWSLO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Echinops grijissiPlant
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 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
logP4.22ALOGPS
logP3.82ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.03 m³·mol⁻¹ChemAxon
Polarizability19.51 ųChemAxon
Number of Rings2ChemAxon
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 ID9216496  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11041328  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available