8014-8550 Screening compound: ethyl 4-[(2-{1-(4-methoxyphenyl)-5-oxo-2-thioxo-3-[4-(trifluoromethoxy)benzyl]-4-imidazolidinyl}acetyl)amino]benzoate

8014-8550 Screening compound: ethyl 4-[(2-{1-(4-methoxyphenyl)-5-oxo-2-thioxo-3-[4-(trifluoromethoxy)benzyl]-4-imidazolidinyl}acetyl)amino]benzoate
8014-8550 Screening compound: ethyl 4-[(2-{1-(4-methoxyphenyl)-5-oxo-2-thioxo-3-[4-(trifluoromethoxy)benzyl]-4-imidazolidinyl}acetyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-8550
ethyl 4-[(2-{1-(4-methoxyphenyl)-5-oxo-2-thioxo-3-[4-(trifluoromethoxy)benzyl]-4-imidazolidinyl}acetyl)amino]benzoate

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

8014-8550

Molecular Formula

C29H26F3N3O6S (C29 H26 F3 N3 O6 S)

Compound Name

ethyl 4-[(2-{1-(4-methoxyphenyl)-5-oxo-2-thioxo-3-[4-(trifluoromethoxy)benzyl]-4-imidazolidinyl}acetyl)amino]benzoate

IUPAC name

ethyl 4-{2-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylidene-3-{[4-(trifluoromethoxy)phenyl]methyl}imidazolidin-4-yl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CC(C(N1c(cc2)ccc2OC)=O)N(Cc(cc2)ccc2OC(F)(F)F)C1=S)=O)=O

InChI

InChI=1S/C29H26F3N3O6S/c1-3-40-27(38)19-6-8-20(9-7-19)33-25(36)16-24-26(37)35(21-10-14-22(39-2)15-11-21)28(42)34(24)17-18-4-12-23(13-5-18)41-29(30,31)32/h4-15,24H,3,16-17H2,1-2H3,(H,33,36)/t24-/m1/s1

InChI Key

JGOQFBMXYRHCFW-XMMPIXPASA-N

MDL Number (MFCD)

MFCD03820426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

601.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.323

Distribution Coefficient, logD

5.323

Water Solubility, LogSw

-5.26

Polar Surface Area

75.631

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.14

8014-8550 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 8014-8550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-8550?
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What is the minimum amount of 8014-8550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-8550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-8550
  • 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 8014-8550 available by request