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

ID: ALA500347

PubChem CID: 44583855

Max Phase: Preclinical

Molecular Formula: C12H10OS

Molecular Weight: 202.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C#CC#Cc1ccc(CO)s1

Standard InChI:  InChI=1S/C12H10OS/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11/h2-3,8-9,13H,10H2,1H3/b3-2+

Standard InChI Key:  XFCGMIGOOIZCKE-NSCUHMNNSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.3988   -2.0842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  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
  2  6  1  0
  5 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA500347

   Xfcgmigooizcke-nscuhmnnsa-

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: 202.28

Molecular Weight (Monoisotopic): 202.0452

AlogP: 2.17

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: 2.15

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