4514-1187 Screening compound: methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}benzoate

4514-1187 Screening compound: methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}benzoate
4514-1187 Screening compound: methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-1187
methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}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

4514-1187

Molecular Formula

C29H28ClN3O6S (C29 H28 ClN3 O6 S)

Compound Name

methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}benzoate

IUPAC name

methyl 4-{2-[1-(3-chlorophenyl)-3-[2-(34-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamido}benzoate

SMILES

COC(c(cc1)ccc1NC(CC(C(N1c2cccc(Cl)c2)=O)N(CCc(cc2)cc(OC)c2OC)C1=S)=O)=O

InChI

InChI=1S/C29H28ClN3O6S/c1-37-24-12-7-18(15-25(24)38-2)13-14-32-23(27(35)33(29(32)40)22-6-4-5-20(30)16-22)17-26(34)31-21-10-8-19(9-11-21)28(36)39-3/h4-12,15-16,23H,13-14,17H2,1-3H3,(H,31,34)/t23-/m1/s1

InChI Key

HFQOHYFDOVEAJH-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD02142650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

582.08

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.264

Distribution Coefficient, logD

4.264

Water Solubility, LogSw

-4.51

Polar Surface Area

77.810

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

4514-1187 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 4514-1187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-1187?
Check Price and Availability of 4514-1187, 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 4514-1187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-1187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-1187
  • 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 4514-1187 available by request