2897-1466 Screening compound: 4-({4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

2897-1466 Screening compound: 4-({4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid
2897-1466 Screening compound: 4-({4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2897-1466
4-({4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)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

2897-1466

Molecular Formula

C20H16N2O6S (C20 H16 N2 O6 S)

Compound Name

4-({4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

IUPAC name

4-({4-[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

SMILES

COc(cc(C=C(C(NC(N1)=S)=O)C1=O)cc1)c1OCc(cc1)ccc1C(O)=O

InChI

InChI=1S/C20H16N2O6S/c1-27-16-9-12(8-14-17(23)21-20(29)22-18(14)24)4-7-15(16)28-10-11-2-5-13(6-3-11)19(25)26/h2-9H,10H2,1H3,(H,25,26)(H2,21,22,23,24,29)

InChI Key

WZGAXPOXSGYWDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02107315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.966

Distribution Coefficient, logD

-0.005

Water Solubility, LogSw

-3.37

Polar Surface Area

92.979

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

2897-1466 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 2897-1466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2897-1466?
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What is the minimum amount of 2897-1466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2897-1466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2897-1466
  • 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 2897-1466 available by request