4552-4305 Screening compound: methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-4305 Screening compound: methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-4305 Screening compound: methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4305
methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

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

4552-4305

Molecular Formula

C23H19ClFN3O4S (C23 H19 ClFN3 O4 S)

Compound Name

methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 6-({[(3-chloro-2-methylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(2-fluorophenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

Cc(c(NC(CSC(NC(C(C1c(cccc2)c2F)C(OC)=O)=O)=C1C#N)=O)ccc1)c1Cl

InChI

InChI=1S/C23H19ClFN3O4S/c1-12-15(24)7-5-9-17(12)27-18(29)11-33-22-14(10-26)19(13-6-3-4-8-16(13)25)20(21(30)28-22)23(31)32-2/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)

InChI Key

JKYVHKPNNRFOAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03293344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.756

Distribution Coefficient, logD

3.662

Water Solubility, LogSw

-4.08

Polar Surface Area

84.598

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.70

4552-4305 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4552-4305 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4305?
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What is the minimum amount of 4552-4305 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4305
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4305
  • 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 4552-4305 available by request