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

ID: ALA1632443

Cas Number: 95211-67-9

PubChem CID: 2793326

Product Number: E679777, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H17NO2S

Molecular Weight: 239.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(N)sc2c1C(C)CCC2

Standard InChI:  InChI=1S/C12H17NO2S/c1-3-15-12(14)10-9-7(2)5-4-6-8(9)16-11(10)13/h7H,3-6,13H2,1-2H3

Standard InChI Key:  HRPRBNMOLCLEDL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   23.3792   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3792   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8032   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8032   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5844   -6.8045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.0673   -6.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5845   -5.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8923   -6.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8394   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6464   -4.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2874   -4.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4804   -4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9284   -3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
 13 14  1  0
  2  3  1  0
 14 15  1  0
  3  6  1  0
  4 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632443

   ethyl 2-amino-4-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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: 239.34

Molecular Weight (Monoisotopic): 239.0980

AlogP: 2.95

#Rotatable Bonds: 2

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -0.49

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