0649-0129 Screening compound: 3-[({2,2,2-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid

0649-0129 Screening compound: 3-[({2,2,2-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid
0649-0129 Screening compound: 3-[({2,2,2-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0649-0129
3-[({2,2,2-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid

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

0649-0129

Molecular Formula

C15H12Cl3N3O4S (C15 H12 Cl3 N3 O4 S)

Compound Name

3-[({2,2,2-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid

IUPAC name

3-[({222-trichloro-1-[(furan-2-yl)formamido]ethyl}carbamothioyl)amino]benzoic acid

SMILES

OC(c1cccc(NC(NC(C(Cl)(Cl)Cl)NC(c2ccco2)=O)=S)c1)=O

InChI

InChI=1S/C15H12Cl3N3O4S/c16-15(17,18)13(20-11(22)10-5-2-6-25-10)21-14(26)19-9-4-1-3-8(7-9)12(23)24/h1-7,13H,(H,20,22)(H,23,24)(H2,19,21,26)/t13-/m0/s1

InChI Key

NXXVMIZHTPAUIK-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD00371866

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.545

Distribution Coefficient, logD

0.659

Water Solubility, LogSw

-3.81

Polar Surface Area

80.346

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.30

0649-0129 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0649-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0649-0129?
Check Price and Availability of 0649-0129, 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 0649-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0649-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0649-0129
  • 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 0649-0129 available by request