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

ID: ALA1632447

Cas Number: 329222-96-0

PubChem CID: 591762

Product Number: A735162, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H14N2S

Molecular Weight: 206.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCc2c(sc(N)c2C#N)C1

Standard InChI:  InChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3

Standard InChI Key:  UJSSIVVJQQNBCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   17.2641  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2641  -11.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9762  -11.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9762   -9.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6882  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6882  -11.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4695  -11.4473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525  -10.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4696  -10.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7776  -10.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7246   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9754   -8.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5501  -11.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8351  -11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  6  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA1632447

   2-Amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-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: 206.31

Molecular Weight (Monoisotopic): 206.0878

AlogP: 2.72

#Rotatable Bonds: 1

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: 3.26

CX LogD: 3.26

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.47

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