3342-1915 Screening compound: N~11~-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide

3342-1915 Screening compound: N~11~-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide
3342-1915 Screening compound: N~11~-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3342-1915
N~11~-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide

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

3342-1915

Molecular Formula

C21H25N3OS (C21 H25 N3 OS)

Compound Name

N~11~-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carbothioamide

IUPAC name

N-(2-ethyl-6-methylphenyl)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-diene-11-carbothioamide

SMILES

CCc(cccc1C)c1NC(N(CC(C1)CN23)CC1C3=CC=CC2=O)=S

InChI

InChI=1S/C21H25N3OS/c1-3-16-7-4-6-14(2)20(16)22-21(26)23-11-15-10-17(13-23)18-8-5-9-19(25)24(18)12-15/h4-9,15,17H,3,10-13H2,1-2H3,(H,22,26)

InChI Key

AHFFQKDYYDPBCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.225

Distribution Coefficient, logD

4.225

Water Solubility, LogSw

-4.14

Polar Surface Area

25.440

Acid Dissociation Constant (pKa)

14.94

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.90

3342-1915 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3342-1915 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3342-1915?
Check Price and Availability of 3342-1915, 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 3342-1915 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3342-1915
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3342-1915
  • 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 3342-1915 available by request