Methyl 3-{[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

ID: ALA3727888

PubChem CID: 66799961

Max Phase: Preclinical

Molecular Formula: C18H17NO5S2

Molecular Weight: 391.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NS(=O)(=O)c2sc3c(OC)cccc3c2C)c1

Standard InChI:  InChI=1S/C18H17NO5S2/c1-11-14-8-5-9-15(23-2)16(14)25-18(11)26(21,22)19-13-7-4-6-12(10-13)17(20)24-3/h4-10,19H,1-3H3

Standard InChI Key:  ZQCZJMLNTPWLIL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3727888

   Methyl 3-{[(7-methoxy-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: 391.47

Molecular Weight (Monoisotopic): 391.0548

AlogP: 3.81

#Rotatable Bonds: 5

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: 6.36

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.05

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data