N-(3-Carbamoylphenyl)-1-benzothiophene-2-carboxamide

ID: ALA4742848

PubChem CID: 45767830

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S

Molecular Weight: 296.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1

Standard InChI:  InChI=1S/C16H12N2O2S/c17-15(19)11-5-3-6-12(8-11)18-16(20)14-9-10-4-1-2-7-13(10)21-14/h1-9H,(H2,17,19)(H,18,20)

Standard InChI Key:  KBDNBRBRXAWXBP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.2878  -10.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866  -11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009  -11.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991  -10.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139  -10.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187  -11.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057  -11.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872  -11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978  -10.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116  -11.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279  -11.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196  -10.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439  -10.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -11.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818  -11.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753   -8.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   -8.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -8.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 19 21  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742848

   N-(3-carbamoylphenyl)-1-benzothiophene-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.35

Molecular Weight (Monoisotopic): 296.0619

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.74

CX Basic pKa: ┄

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -2.00

References

1. Nijampatnam B,Ahirwar P,Pukkanasut P,Womack H,Casals L,Zhang H,Cai X,Michalek SM,Wu H,Velu SE.  (2021)  Discovery of Potent Inhibitors of Streptococcus mutans Biofilm with Antivirulence Activity.,  12  (1): [PMID:33488963] [10.1021/acsmedchemlett.0c00373]

Source

Source(1):

• Scientific Literature