Np mrd loader

Showing NP-Card for 2-butyl-5-isopropylthiophene (NP0144016)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-01 22:53:29 UTC
Updated at2022-09-01 22:53:30 UTC
NP-MRD IDNP0144016
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-butyl-5-isopropylthiophene
DescriptionSCHEMBL826688 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-butyl-5-isopropylthiophene is found in Basella alba. Based on a literature review very few articles have been published on SCHEMBL826688.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0144016 (2-butyl-5-isopropylthiophene)


  Mrv1652309022200532D          

 12 12  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0144016 (2-butyl-5-isopropylthiophene)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0262   -1.5321    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -0.4384    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6834   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.7281   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    1.1482    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.5475    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.1109    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.3053   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.0855   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    0.7358    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -1.5384   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.0884   -1.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -1.6082   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.3569    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -2.4783    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.8311    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.0260    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.3294   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.1368   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    2.1396    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    2.5596   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.4353    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -0.3919    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.2234   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    1.7798   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    0.8412    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    0.3046    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.7125    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -2.1307   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -1.9674   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 12  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for NP0144016 (2-butyl-5-isopropylthiophene)


  Mrv1652309022200532D          

 12 12  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=CC=C(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18S/c1-4-5-6-10-7-8-11(12-10)9(2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
UNXLEMAVNRUZHN-UHFFFAOYSA-N

> <FORMULA>
C11H18S

> <MOLECULAR_WEIGHT>
182.33

> <EXACT_MASS>
182.112921754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.783242213295246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-5-(propan-2-yl)thiophene

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.110703144

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-5-isopropylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0144016 (2-butyl-5-isopropylthiophene)

Download
PDB for NP0144016 (2-butyl-5-isopropylthiophene)
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       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   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       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   12  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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0144016 (2-butyl-5-isopropylthiophene)
Download
SMILES for NP0144016 (2-butyl-5-isopropylthiophene)
CCCCC1=CC=C(S1)C(C)C
Download
INCHI for NP0144016 (2-butyl-5-isopropylthiophene)
InChI=1S/C11H18S/c1-4-5-6-10-7-8-11(12-10)9(2)3/h7-9H,4-6H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H18S
Average Mass182.3300 Da
Monoisotopic Mass182.11292 Da
IUPAC Name2-butyl-5-(propan-2-yl)thiophene
Traditional Name2-butyl-5-isopropylthiophene
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=C(S1)C(C)C
InChI Identifier
InChI=1S/C11H18S/c1-4-5-6-10-7-8-11(12-10)9(2)3/h7-9H,4-6H2,1-3H3
InChI KeyUNXLEMAVNRUZHN-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
Basella 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
    • 

  • 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
logP5.42ALOGPS
logP5.11ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56 m³·mol⁻¹ChemAxon
Polarizability22.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16081541  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23057999  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]