3329-3656 Screening compound: methyl 2-{[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate

3329-3656 Screening compound: methyl 2-{[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate
3329-3656 Screening compound: methyl 2-{[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3329-3656
methyl 2-{[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}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

3329-3656

Molecular Formula

C13H11N3O4S (C13 H11 N3 O4 S)

Compound Name

methyl 2-{[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate

IUPAC name

methyl 2-{[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]amino}benzoate

SMILES

COC(c(cccc1)c1NC=C(C(NC(N1)=S)=O)C1=O)=O

InChI

InChI=1S/C13H11N3O4S/c1-20-12(19)7-4-2-3-5-9(7)14-6-8-10(17)15-13(21)16-11(8)18/h2-6,14H,1H3,(H2,15,16,17,18,21)

InChI Key

FSNREAKUYXRHHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00414965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.31

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.494

Distribution Coefficient, logD

0.694

Water Solubility, LogSw

-2.26

Polar Surface Area

81.703

Acid Dissociation Constant (pKa)

6.68

Base Dissociation Constant (pKb)

1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

3329-3656 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3329-3656 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3329-3656?
Check Price and Availability of 3329-3656, 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 3329-3656 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3329-3656
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3329-3656
  • 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 3329-3656 available by request