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Showing NP-Card for 1-(2-Thienyl)-1-heptanone (NP0337522)

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Record Information
Version2.0
Created at2024-09-11 11:13:43 UTC
Updated at2024-09-11 11:13:44 UTC
NP-MRD IDNP0337522
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2-Thienyl)-1-heptanone
Description1-(2-Thienyl)-1-heptanone, also known as 2-(N-heptanoyl)thiophene, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Thienyl)-1-heptanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337522 (1-(2-Thienyl)-1-heptanone)


  Mrv0541 02241217442D          

 13 13  0  0  0  0            999 V2000
   -2.0868    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0337522 (1-(2-Thienyl)-1-heptanone)

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3D SDF for NP0337522 (1-(2-Thienyl)-1-heptanone)

  Mrv0541 02241217442D          

 13 13  0  0  0  0            999 V2000
   -2.0868    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3

> <INCHI_KEY>
BDNFJEMAAFFMFH-UHFFFAOYSA-N

> <FORMULA>
C11H16OS

> <MOLECULAR_WEIGHT>
196.309

> <EXACT_MASS>
196.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.227652927493388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.922585214666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.008676249686506

> <JCHEM_PKA_STRONGEST_BASIC>
-7.847889139595768

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.3816

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337522 (1-(2-Thienyl)-1-heptanone)
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PDB for NP0337522 (1-(2-Thienyl)-1-heptanone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.895   1.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.435   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.912   0.422   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -4.668  -0.483   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.426   0.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.092  -0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.758   0.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.092  -1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.576  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.910   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.244  -0.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.578   0.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.912  -0.348   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0337522 (1-(2-Thienyl)-1-heptanone)
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SMILES for NP0337522 (1-(2-Thienyl)-1-heptanone)
CCCCCCC(=O)C1=CC=CS1
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INCHI for NP0337522 (1-(2-Thienyl)-1-heptanone)
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
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Synonyms
ValueSource
2-(N-Heptanoyl)thiopheneHMDB
2-HeptanoylthiopheneHMDB
Chemical FormulaC11H16OS
Average Mass196.3090 Da
Monoisotopic Mass196.09219 Da
IUPAC Name1-(thiophen-2-yl)heptan-1-one
Traditional Name1-(thiophen-2-yl)heptan-1-one
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
InChI KeyBDNFJEMAAFFMFH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • 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
logP4.39ALOGPS
logP3.92ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.01ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.38 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040241  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019956  
KNApSAcK IDNot Available
Chemspider ID124910  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound141581  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available