1-(2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethanone

ID: ALA1632050

Cas Number: 65762-96-1

PubChem CID: 12394684

Max Phase: Preclinical

Molecular Formula: C10H13NOS

Molecular Weight: 195.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(N)sc2c1CCCC2

Standard InChI:  InChI=1S/C10H13NOS/c1-6(12)9-7-4-2-3-5-8(7)13-10(9)11/h2-5,11H2,1H3

Standard InChI Key:  VNTHEGHTRIVIDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.6791   -6.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -7.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -6.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -6.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -7.1070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -6.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -5.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   -6.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431   -4.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -4.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  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  2  0
  1  2  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632050

   1-(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethan-1-one

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: 195.29

Molecular Weight (Monoisotopic): 195.0718

AlogP: 2.41

#Rotatable Bonds: 1

Polar Surface Area: 43.09

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: 2.88

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -1.34

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