8012-6809 Screening compound: methyl 4-(2-{3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl}acetamido)benzoate

8012-6809 Screening compound: methyl 4-(2-{3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl}acetamido)benzoate
8012-6809 Screening compound: methyl 4-(2-{3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6809
methyl 4-(2-{3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-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

8012-6809

Molecular Formula

C32H32F3N3O6S (C32 H32 F3 N3 O6 S)

Compound Name

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

IUPAC name

methyl 4-(2-{3-[2-(34-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl}acetamido)benzoate

SMILES

CCOc(ccc(CCN(C(CC(Nc(cc1)ccc1C(OC)=O)=O)C(N1c2cc(C(F)(F)F)ccc2)=O)C1=S)c1)c1OCC

InChI

InChI=1S/C32H32F3N3O6S/c1-4-43-26-14-9-20(17-27(26)44-5-2)15-16-37-25(19-28(39)36-23-12-10-21(11-13-23)30(41)42-3)29(40)38(31(37)45)24-8-6-7-22(18-24)32(33,34)35/h6-14,17-18,25H,4-5,15-16,19H2,1-3H3,(H,36,39)/t25-/m1/s1

InChI Key

HEOOGKJVCKZJRC-RUZDIDTESA-N

MDL Number (MFCD)

MFCD03034611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

643.68

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.973

Distribution Coefficient, logD

4.972

Water Solubility, LogSw

-4.67

Polar Surface Area

76.970

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

8012-6809 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8012-6809 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6809?
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What is the minimum amount of 8012-6809 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6809
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6809
  • 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 8012-6809 available by request