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

ID: ALA1632446

Cas Number: 42225-04-7

PubChem CID: 591744

Product Number: A698270, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12N2S

Molecular Weight: 192.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCc2c(sc(N)c2C#N)C1

Standard InChI:  InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3

Standard InChI Key:  VDMBPDMXBJUYMB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   10.6546  -10.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686  -12.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686  -10.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826  -10.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826  -11.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660  -11.8542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503  -11.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8661  -10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1776  -11.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1218   -9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3733   -8.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387  -12.0178    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  3  0
  1  2  1  0
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632446

   2-Amino-6-methyl-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: 192.29

Molecular Weight (Monoisotopic): 192.0721

AlogP: 2.33

#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: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.61

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