2-amino-6-tert-butyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile

ID: ALA1632450

Cas Number: 42159-76-2

PubChem CID: 616417

Product Number: A698484, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H18N2S

Molecular Weight: 234.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCc2c(sc(N)c2C#N)C1

Standard InChI:  InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3

Standard InChI Key:  QDIYAWBTKKYATE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   18.1333  -14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333  -15.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8454  -15.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8454  -13.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574  -14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5573  -15.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3386  -15.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8215  -14.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3386  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6465  -14.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5936  -13.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8444  -12.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4195  -15.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7044  -15.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207  -16.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7000  -15.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5  4  1  0
  8 10  1  0
  5  6  2  0
  9 11  1  0
 11 12  3  0
  1  2  1  0
  2 13  1  0
  1  4  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  3  6  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632450

   2-Amino-6-tert-butyl-4，5，6，7-tetrahydro-1-benzothiophene-3-carbonitrile

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: 234.37

Molecular Weight (Monoisotopic): 234.1191

AlogP: 3.35

#Rotatable Bonds: ┄

Polar Surface Area: 49.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -1.42

References

1. Scheich C, Puetter V, Schade M..  (2010)  Novel small molecule inhibitors of MDR Mycobacterium tuberculosis by NMR fragment screening of antigen 85C.,  53  (23): [PMID:21073150] [10.1021/jm100993z]

Source

Source(1):

• Scientific Literature