5542-0051 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide

5542-0051 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
5542-0051 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0051
2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)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

5542-0051

Molecular Formula

C27H21ClF3N3O4S2 (C27 H21 ClF3 N3 O4 S2)

Compound Name

2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide

IUPAC name

2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1456-tetrahydropyridin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide

SMILES

COc1cccc(NC(CSC(NC(C(C2c(cccc3)c3Cl)C(c3cccs3)=O)(C(F)(F)F)O)=C2C#N)=O)c1

InChI

InChI=1S/C27H21ClF3N3O4S2/c1-38-16-7-4-6-15(12-16)33-21(35)14-40-25-18(13-32)22(17-8-2-3-9-19(17)28)23(24(36)20-10-5-11-39-20)26(37,34-25)27(29,30)31/h2-12,22-23,34,37H,14H2,1H3,(H,33,35)

InChI Key

PBXUZQLZGBJTIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

608.06

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.783

Distribution Coefficient, logD

5.745

Water Solubility, LogSw

-5.53

Polar Surface Area

89.473

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

22.20

5542-0051 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 5542-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0051?
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What is the minimum amount of 5542-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0051
  • 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 5542-0051 available by request