3288-0694 Screening compound: 4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

3288-0694 Screening compound: 4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid
3288-0694 Screening compound: 4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3288-0694
4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

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

3288-0694

Molecular Formula

C23H15ClN2O6S (C23 H15 ClN2 O6 S)

Compound Name

4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

IUPAC name

4-chloro-3-(5-{[(5E)-1-(4-methoxyphenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2ccc(-c(cc(cc3)C(O)=O)c3Cl)o2)=O)C1=S

InChI

InChI=1S/C23H15ClN2O6S/c1-31-14-5-3-13(4-6-14)26-21(28)17(20(27)25-23(26)33)11-15-7-9-19(32-15)16-10-12(22(29)30)2-8-18(16)24/h2-11H,1H3,(H,29,30)(H,25,27,33)

InChI Key

NRNJDUCMNOYFPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.9

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.459

Distribution Coefficient, logD

1.088

Water Solubility, LogSw

-4.52

Polar Surface Area

83.750

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

-8.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

3288-0694 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 3288-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3288-0694?
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What is the minimum amount of 3288-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3288-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3288-0694
  • 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 3288-0694 available by request