C339-0030 Screening compound: ethyl 4-(6-methoxy-9,13-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate

C339-0030 Screening compound: ethyl 4-(6-methoxy-9,13-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate
C339-0030 Screening compound: ethyl 4-(6-methoxy-9,13-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C339-0030
ethyl 4-(6-methoxy-9,13-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)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

C339-0030

Molecular Formula

C22H24N2O4S (C22 H24 N2 O4 S)

Compound Name

ethyl 4-(6-methoxy-9,13-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate

IUPAC name

ethyl 4-{6-methoxy-913-dimethyl-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-trien-10-yl}benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C)(C(C)C1N2)Oc3c1cccc3OC)C2=S)=O

InChI

InChI=1S/C22H24N2O4S/c1-5-27-20(25)14-9-11-15(12-10-14)24-21(29)23-18-13(2)22(24,3)28-19-16(18)7-6-8-17(19)26-4/h6-13,18H,5H2,1-4H3,(H,23,29)

InChI Key

ZPTYGHNHHNDTKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.544

Distribution Coefficient, logD

4.544

Water Solubility, LogSw

-4.33

Polar Surface Area

48.581

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.40

C339-0030 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C339-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C339-0030?
Check Price and Availability of C339-0030, 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 C339-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C339-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C339-0030
  • 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 C339-0030 available by request