D336-2562 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]thiophene-2-carboxamide

D336-2562 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]thiophene-2-carboxamide
D336-2562 Screening compound: N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-2562
N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]thiophene-2-carboxamide

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

D336-2562

Molecular Formula

C21H17N3O3S3 (C21 H17 N3 O3 S3)

Compound Name

N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]thiophene-2-carboxamide

IUPAC name

N-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]thiophene-2-carboxamide

SMILES

COc1cccc(NC(CSc2nc(ccc(NC(c3cccs3)=O)c3)c3s2)=O)c1

InChI

InChI=1S/C21H17N3O3S3/c1-27-15-5-2-4-13(10-15)22-19(25)12-29-21-24-16-8-7-14(11-18(16)30-21)23-20(26)17-6-3-9-28-17/h2-11H,12H2,1H3,(H,22,25)(H,23,26)

InChI Key

QOFRXSZBRQHZHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.119

Distribution Coefficient, logD

5.119

Water Solubility, LogSw

-5.03

Polar Surface Area

63.851

Acid Dissociation Constant (pKa)

11.16

Base Dissociation Constant (pKb)

1.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

D336-2562 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D336-2562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-2562?
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What is the minimum amount of D336-2562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-2562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-2562
  • 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 D336-2562 available by request