5542-0149 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

5542-0149 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
5542-0149 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0149
methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-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

5542-0149

Molecular Formula

C23H20ClN3O5S (C23 H20 ClN3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COC(C(C(c(cc1)ccc1OC)C(C#N)=C(N1)SCC(Nc2cccc(Cl)c2)=O)C1=O)=O

InChI

InChI=1S/C23H20ClN3O5S/c1-31-16-8-6-13(7-9-16)19-17(11-25)22(27-21(29)20(19)23(30)32-2)33-12-18(28)26-15-5-3-4-14(24)10-15/h3-10,19-20H,12H2,1-2H3,(H,26,28)(H,27,29)

InChI Key

PBTISDHHKZRARB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03663836

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.95

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.544

Distribution Coefficient, logD

3.413

Water Solubility, LogSw

-4.07

Polar Surface Area

92.839

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.70

5542-0149 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 5542-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0149?
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What is the minimum amount of 5542-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0149
  • 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 5542-0149 available by request