5464-0080 Screening compound: 3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid

5464-0080 Screening compound: 3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid
5464-0080 Screening compound: 3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5464-0080
3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5464-0080

Molecular Formula

C17H15ClN2O4S (C17 H15 ClN2 O4 S)

Compound Name

3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid

IUPAC name

3-({[2-(4-chlorophenyl)acetamido]methanethioyl}amino)-4-methoxybenzoic acid

SMILES

COc(ccc(C(O)=O)c1)c1NC(NC(Cc(cc1)ccc1Cl)=O)=S

InChI

InChI=1S/C17H15ClN2O4S/c1-24-14-7-4-11(16(22)23)9-13(14)19-17(25)20-15(21)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,22,23)(H2,19,20,21,25)

InChI Key

LOIPZMAPYHJAFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449172

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.84

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.508

Distribution Coefficient, logD

1.492

Water Solubility, LogSw

-3.83

Polar Surface Area

68.367

Acid Dissociation Constant (pKa)

5.39

Base Dissociation Constant (pKb)

-4.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

5464-0080 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5464-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5464-0080?
Check Price and Availability of 5464-0080, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5464-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5464-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5464-0080
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5464-0080 available by request