8010-1702 Screening compound: 2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)acetamide

8010-1702 Screening compound: 2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)acetamide
8010-1702 Screening compound: 2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-1702
2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)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

8010-1702

Molecular Formula

C28H24BrN3O4S (C28 H24 BrN3 O4 S)

Compound Name

2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)acetamide

IUPAC name

2-({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1456-tetrahydropyridin-2-yl}sulfanyl)-N-(4-bromophenyl)acetamide

SMILES

COc(ccc(C(CC(N1)=O)C(C#N)=C1SCC(Nc(cc1)ccc1Br)=O)c1)c1OCc1ccccc1

InChI

InChI=1S/C28H24BrN3O4S/c1-35-24-12-7-19(13-25(24)36-16-18-5-3-2-4-6-18)22-14-26(33)32-28(23(22)15-30)37-17-27(34)31-21-10-8-20(29)9-11-21/h2-13,22H,14,16-17H2,1H3,(H,31,34)(H,32,33)/t22-/m1/s1

InChI Key

ZAISNWIRVPLYFD-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD01578963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.777

Distribution Coefficient, logD

4.722

Water Solubility, LogSw

-4.84

Polar Surface Area

79.010

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

8010-1702 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 8010-1702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-1702?
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What is the minimum amount of 8010-1702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-1702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-1702
  • 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 8010-1702 available by request