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

ID: ALA1632448

Cas Number: 350996-91-7

PubChem CID: 2887397

Product Number: A701419, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H16N2S

Molecular Weight: 220.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1CCc2c(sc(N)c2C#N)C1

Standard InChI:  InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3

Standard InChI Key:  CMJOQDLSCOMRQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   23.9651  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9651  -11.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6772  -11.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6772   -9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3893  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3893  -11.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1706  -11.3266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6536  -10.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1707   -9.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4787  -10.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4257   -9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6765   -8.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2512  -11.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5361  -11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8221  -11.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  2  3  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632448

   2-Amino-6-propyl-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: 220.34

Molecular Weight (Monoisotopic): 220.1034

AlogP: 3.11

#Rotatable Bonds: 2

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: 3.71

CX LogD: 3.71

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.14

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]

2. Thanna S, Sucheck SJ..  (2016)  Targeting the trehalose utilization pathways of Mycobacterium tuberculosis.,  7  (1): [PMID:26941930] [10.1039/c5md00376h]

Source

Source(1):

• Scientific Literature