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

ID: ALA3729289

PubChem CID: 66799721

Max Phase: Preclinical

Molecular Formula: C21H20ClNO5S2

Molecular Weight: 465.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCC3CCOC3)c2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C21H20ClNO5S2/c1-13-18-10-16(22)5-6-19(18)29-21(13)30(25,26)23-17-4-2-3-15(9-17)20(24)28-12-14-7-8-27-11-14/h2-6,9-10,14,23H,7-8,11-12H2,1H3

Standard InChI Key:  SDTHLKRTGUZOBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.3539   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0865    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3917   -3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075   -4.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923   -3.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628   -5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1634   -5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0437   -6.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4622   -5.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4369   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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 19 14  1  0
 13 20  1  0
 18 21  1  0
  6 22  1  0
 22 23  2  0
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 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729289

   Tetrahydrofuran-3-ylmethyl 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: 465.98

Molecular Weight (Monoisotopic): 465.0471

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 81.70

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.22

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data