Benzyl 3-{[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

ID: ALA3733172

PubChem CID: 66800024

Max Phase: Preclinical

Molecular Formula: C23H18ClNO4S2

Molecular Weight: 471.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C23H18ClNO4S2/c1-15-20-13-18(24)10-11-21(20)30-23(15)31(27,28)25-19-9-5-8-17(12-19)22(26)29-14-16-6-3-2-4-7-16/h2-13,25H,14H2,1H3

Standard InChI Key:  ZXGIVVURURUTEG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   15.3913   -3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3733172

   Benzyl 3-{[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

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: 471.99

Molecular Weight (Monoisotopic): 471.0366

AlogP: 6.02

#Rotatable Bonds: 6

Polar Surface Area: 72.47

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.37

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data