8013-1338 Screening compound: 2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-4,6-dimethylpyridin-2-yl}sulfanyl)-N-(3,5-dibromophenyl)acetamide

8013-1338 Screening compound: 2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-4,6-dimethylpyridin-2-yl}sulfanyl)-N-(3,5-dibromophenyl)acetamide
8013-1338 Screening compound: 2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-4,6-dimethylpyridin-2-yl}sulfanyl)-N-(3,5-dibromophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1338
2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-4,6-dimethylpyridin-2-yl}sulfanyl)-N-(3,5-dibromophenyl)acetamide

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

8013-1338

Molecular Formula

C20H19Br2N3OS (C20 H19 Br2 N3 OS)

Compound Name

2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-4,6-dimethylpyridin-2-yl}sulfanyl)-N-(3,5-dibromophenyl)acetamide

IUPAC name

2-({5-[(2Z)-but-2-en-1-yl]-3-cyano-46-dimethylpyridin-2-yl}sulfanyl)-N-(35-dibromophenyl)acetamide

SMILES

C/C=C\Cc(c(C)c1C#N)c(C)nc1SCC(Nc1cc(Br)cc(Br)c1)=O

InChI

InChI=1S/C20H19Br2N3OS/c1-4-5-6-17-12(2)18(10-23)20(24-13(17)3)27-11-19(26)25-16-8-14(21)7-15(22)9-16/h4-5,7-9H,6,11H2,1-3H3,(H,25,26)

InChI Key

ZIBHYKQYXYJQCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03409222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.674

Distribution Coefficient, logD

6.663

Water Solubility, LogSw

-5.66

Polar Surface Area

49.497

Acid Dissociation Constant (pKa)

8.99

Base Dissociation Constant (pKb)

0.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8013-1338 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-1338 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-1338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1338
  • 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 8013-1338 available by request