2-(E)-hept-5-ene-1,3-diynylthiophene

ID: ALA453761

PubChem CID: 16083186

Max Phase: Preclinical

Molecular Formula: C11H8S

Molecular Weight: 172.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C#CC#Cc1cccs1

Standard InChI:  InChI=1S/C11H8S/c1-2-3-4-5-6-8-11-9-7-10-12-11/h2-3,7,9-10H,1H3/b3-2+

Standard InChI Key:  VDPJXBAVKXXKLA-NSCUHMNNSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.2404    1.4408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  6  7  3  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
  8  9  3  0
  4  5  2  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA453761

   XANTHOPAPPIN A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 172.25

Molecular Weight (Monoisotopic): 172.0347

AlogP: 2.68

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: 1.71

References

1. Tian Y, Wei X, Xu H..  (2006)  Photoactivated insecticidal thiophene derivatives from Xanthopappus subacaulis.,  69  (8): [PMID:16933888] [10.1021/np060209b]

Source

Source(1):

• Scientific Literature