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

ID: ALA1632449

Cas Number: 328270-02-6

PubChem CID: 2861874

Max Phase: Preclinical

Molecular Formula: C11H16N2OS

Molecular Weight: 224.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCc2c(sc(N)c2C(N)=O)C1

Standard InChI:  InChI=1S/C11H16N2OS/c1-2-6-3-4-7-8(5-6)15-11(13)9(7)10(12)14/h6H,2-5,13H2,1H3,(H2,12,14)

Standard InChI Key:  DDTYZCRSUWTPDY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.4000  -15.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000  -16.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120  -16.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120  -14.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240  -15.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240  -16.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052  -16.3795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882  -15.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053  -15.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132  -15.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603  -14.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672  -14.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083  -13.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861  -16.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711  -16.1312    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  2  0
  1  2  1  0
 11 13  1  0
  1  4  1  0
  2 14  1  0
  2  3  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632449

   2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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: 224.33

Molecular Weight (Monoisotopic): 224.0983

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 69.11

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -1.10

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. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays