1309-1236 Screening compound: N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide

1309-1236 Screening compound: N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide
1309-1236 Screening compound: N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1309-1236
N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide

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

1309-1236

Molecular Formula

C16H19Cl3N4OS2 (C16 H19 Cl3 N4 OS2)

Compound Name

N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide

IUPAC name

N-(222-trichloro-1-{[(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)butanamide

SMILES

CCCC(NC(C(Cl)(Cl)Cl)NC(Nc(sc1c2CCCC1)c2C#N)=S)=O

InChI

InChI=1S/C16H19Cl3N4OS2/c1-2-5-12(24)21-14(16(17,18)19)23-15(25)22-13-10(8-20)9-6-3-4-7-11(9)26-13/h14H,2-7H2,1H3,(H,21,24)(H2,22,23,25)/t14-/m0/s1

InChI Key

CQEIDCSYRBARLU-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00548686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.84

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.328

Distribution Coefficient, logD

4.278

Water Solubility, LogSw

-4.77

Polar Surface Area

60.189

Acid Dissociation Constant (pKa)

8.31

Base Dissociation Constant (pKb)

-5.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.30

1309-1236 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 1309-1236 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1309-1236?
Check Price and Availability of 1309-1236, 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 1309-1236 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1309-1236
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1309-1236
  • 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 1309-1236 available by request