N-phenylthiophene-2-carboxamide

ID: ALA2046761

Cas Number: 6846-13-5

PubChem CID: 766059

Max Phase: Preclinical

Molecular Formula: C11H9NOS

Molecular Weight: 203.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cccs1

Standard InChI:  InChI=1S/C11H9NOS/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13)

Standard InChI Key:  WHWPJUQTGCHISO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   10.1844   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0077   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186   -3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1808   -3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7737   -3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6574   -3.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -1.5880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6416   -0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142   -0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  9 11  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046761

   N-phenylthiophene-2-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: 203.27

Molecular Weight (Monoisotopic): 203.0405

AlogP: 3.00

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -2.34

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature