3647-1501 Screening compound: 4-bromo-9-methyl-N~13~-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

3647-1501 Screening compound: 4-bromo-9-methyl-N~13~-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide
3647-1501 Screening compound: 4-bromo-9-methyl-N~13~-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3647-1501
4-bromo-9-methyl-N~13~-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

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

3647-1501

Molecular Formula

C18H16BrN3O2S (C18 H16 BrN3 O2 S)

Compound Name

4-bromo-9-methyl-N~13~-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

IUPAC name

4-bromo-9-methyl-N-phenyl-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-13-carboxamide

SMILES

CC(C(C1N2)C(Nc3ccccc3)=O)(NC2=S)Oc(cc2)c1cc2Br

InChI

InChI=1S/C18H16BrN3O2S/c1-18-14(16(23)20-11-5-3-2-4-6-11)15(21-17(25)22-18)12-9-10(19)7-8-13(12)24-18/h2-9,14-15H,1H3,(H,20,23)(H2,21,22,25)

InChI Key

TWSWFATZOVQBPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02048519

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.522

Distribution Coefficient, logD

3.522

Water Solubility, LogSw

-3.91

Polar Surface Area

54.625

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 3647-1501 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3647-1501?
Check Price and Availability of 3647-1501, 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 3647-1501 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3647-1501
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3647-1501
  • 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 3647-1501 available by request