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Showing NP-Card for Methyl 5-(1-Propynyl)-2-thiophenepropanoate (NP0335635)

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Record Information
Version2.0
Created at2024-09-11 02:31:25 UTC
Updated at2024-09-11 02:31:25 UTC
NP-MRD IDNP0335635
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 5-(1-Propynyl)-2-thiophenepropanoate
DescriptionMethyl 5-(1-Propynyl)-2-thiophenepropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 5-(1-Propynyl)-2-thiophenepropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 5-(1-Propynyl)-2-thiophenepropanoate has been detected, but not quantified in, herbs and spices. This could make methyl 5-(1-propynyl)-2-thiophenepropanoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)


  Mrv0541 05061308032D          

 14 14  0  0  0  0            999 V2000
   -2.6890   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)

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3D SDF for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)

  Mrv0541 05061308032D          

 14 14  0  0  0  0            999 V2000
   -2.6890   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=CC=C(S1)C#CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3

> <INCHI_KEY>
UOKDPAAQNNWFSY-UHFFFAOYSA-N

> <FORMULA>
C11H12O2S

> <MOLECULAR_WEIGHT>
208.277

> <EXACT_MASS>
208.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.19651033969261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2340430033333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013033226934433

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.2368

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)
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PDB for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.019  -0.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.488  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.852  -2.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.013   1.746   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.347  -0.564   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       0.606   0.063   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    4    5   14                                                  
CONECT   10    6    7   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)
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SMILES for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)
COC(=O)CCC1=CC=C(S1)C#CC
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INCHI for NP0335635 (Methyl 5-(1-Propynyl)-2-thiophenepropanoate)
InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
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Synonyms
ValueSource
Methyl 5-(1-propynyl)-2-thiophenepropanoic acidGenerator
Methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acidGenerator
Chemical FormulaC11H12O2S
Average Mass208.2770 Da
Monoisotopic Mass208.05580 Da
IUPAC Namemethyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate
Traditional Namemethyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC1=CC=C(S1)C#CC
InChI Identifier
InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
InChI KeyUOKDPAAQNNWFSY-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
    • 

  • Fatty acid ester
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Thiophene
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.13ALOGPS
logP3.23ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.24 m³·mol⁻¹ChemAxon
Polarizability23.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034759  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013306  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101415390  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References