4552-5610 Screening compound: methyl 5-cyano-6-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-5610 Screening compound: methyl 5-cyano-6-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-5610 Screening compound: methyl 5-cyano-6-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5610
methyl 5-cyano-6-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-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

4552-5610

Molecular Formula

C22H24N2O7S (C22 H24 N2 O7 S)

Compound Name

methyl 5-cyano-6-[(4-ethoxy-2,4-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 5-cyano-6-[(4-ethoxy-24-dioxobutyl)sulfanyl]-4-(4-ethoxyphenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

CCOC(CC(CSC(NC(C(C1c(cc2)ccc2OCC)C(OC)=O)=O)=C1C#N)=O)=O

InChI

InChI=1S/C22H24N2O7S/c1-4-30-15-8-6-13(7-9-15)18-16(11-23)21(24-20(27)19(18)22(28)29-3)32-12-14(25)10-17(26)31-5-2/h6-9,18-19H,4-5,10,12H2,1-3H3,(H,24,27)

InChI Key

NTBOQDSWDUIDSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03664594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.51

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.975

Distribution Coefficient, logD

1.844

Water Solubility, LogSw

-2.55

Polar Surface Area

102.455

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.90

References: we are preparing a list of scientific research reports with 4552-5610 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5610?
Check Price and Availability of 4552-5610, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4552-5610 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5610
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5610
  • 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 4552-5610 available by request