0502-0101 Screening compound: methyl 2-{[(2,2,2-trichloro-1-nonanamidoethyl)carbamothioyl]amino}benzoate

0502-0101 Screening compound: methyl 2-{[(2,2,2-trichloro-1-nonanamidoethyl)carbamothioyl]amino}benzoate
0502-0101 Screening compound: methyl 2-{[(2,2,2-trichloro-1-nonanamidoethyl)carbamothioyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0502-0101
methyl 2-{[(2,2,2-trichloro-1-nonanamidoethyl)carbamothioyl]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

0502-0101

Molecular Formula

C20H28Cl3N3O3S (C20 H28 Cl3 N3 O3 S)

Compound Name

methyl 2-{[(2,2,2-trichloro-1-nonanamidoethyl)carbamothioyl]amino}benzoate

IUPAC name

methyl 2-{[(222-trichloro-1-nonanamidoethyl)carbamothioyl]amino}benzoate

SMILES

CCCCCCCCC(NC(C(Cl)(Cl)Cl)NC(Nc(cccc1)c1C(OC)=O)=S)=O

InChI

InChI=1S/C20H28Cl3N3O3S/c1-3-4-5-6-7-8-13-16(27)25-18(20(21,22)23)26-19(30)24-15-12-10-9-11-14(15)17(28)29-2/h9-12,18H,3-8,13H2,1-2H3,(H,25,27)(H2,24,26,30)/t18-/m0/s1

InChI Key

JIYVWCCRUFNHEQ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00547698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.949

Distribution Coefficient, logD

5.852

Water Solubility, LogSw

-5.80

Polar Surface Area

63.894

Acid Dissociation Constant (pKa)

8.00

Base Dissociation Constant (pKb)

-4.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

References: we are preparing a list of scientific research reports with 0502-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0502-0101?
Check Price and Availability of 0502-0101, 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 0502-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0502-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0502-0101
  • 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 0502-0101 available by request