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

ID: ALA3729820

PubChem CID: 66800002

Max Phase: Preclinical

Molecular Formula: C18H16ClNO4S2

Molecular Weight: 409.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1

Standard InChI:  InChI=1S/C18H16ClNO4S2/c1-3-24-17(21)12-5-4-6-14(9-12)20-26(22,23)18-11(2)15-10-13(19)7-8-16(15)25-18/h4-10,20H,3H2,1-2H3

Standard InChI Key:  UHBSWYBBNFQLLP-UHFFFAOYSA-N

Molfile:  

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    4.0872    0.0351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    2.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 11  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3729820

   Ethyl 3-{[(5-chloro-3-methyl-1-benzothien-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: 409.92

Molecular Weight (Monoisotopic): 409.0209

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.60

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data