0649-0097 Screening compound: methyl 4-[({2,2,2-trichloro-1-[2-(3,5-dimethoxyphenyl)acetamido]ethyl}carbamothioyl)amino]benzoate

0649-0097 Screening compound: methyl 4-[({2,2,2-trichloro-1-[2-(3,5-dimethoxyphenyl)acetamido]ethyl}carbamothioyl)amino]benzoate
0649-0097 Screening compound: methyl 4-[({2,2,2-trichloro-1-[2-(3,5-dimethoxyphenyl)acetamido]ethyl}carbamothioyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0649-0097
methyl 4-[({2,2,2-trichloro-1-[2-(3,5-dimethoxyphenyl)acetamido]ethyl}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

0649-0097

Molecular Formula

C21H22Cl3N3O5S (C21 H22 Cl3 N3 O5 S)

Compound Name

methyl 4-[({2,2,2-trichloro-1-[2-(3,5-dimethoxyphenyl)acetamido]ethyl}carbamothioyl)amino]benzoate

IUPAC name

methyl 4-[({222-trichloro-1-[2-(35-dimethoxyphenyl)acetamido]ethyl}carbamothioyl)amino]benzoate

SMILES

COC(c(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(Cc1cc(OC)cc(OC)c1)=O)=S)=O

InChI

InChI=1S/C21H22Cl3N3O5S/c1-30-15-8-12(9-16(11-15)31-2)10-17(28)26-19(21(22,23)24)27-20(33)25-14-6-4-13(5-7-14)18(29)32-3/h4-9,11,19H,10H2,1-3H3,(H,26,28)(H2,25,27,33)/t19-/m0/s1

InChI Key

AFVJXOUTQSAXME-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01838297

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.85

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.208

Distribution Coefficient, logD

3.986

Water Solubility, LogSw

-4.51

Polar Surface Area

79.408

Acid Dissociation Constant (pKa)

7.58

Base Dissociation Constant (pKb)

-3.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 0649-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0649-0097?
Check Price and Availability of 0649-0097, 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 0649-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0649-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0649-0097
  • 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 0649-0097 available by request