3699-0029 Screening compound: (5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

3699-0029 Screening compound: (5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
3699-0029 Screening compound: (5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0029
(5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3699-0029

Molecular Formula

C23H18BrN3O2S (C23 H18 BrN3 O2 S)

Compound Name

(5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}-1-(23-dimethylphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cccc(N(C(/C(/C(N2)=O)=C/c3cccn3-c(cc3)ccc3Br)=O)C2=S)c1C

InChI

InChI=1S/C23H18BrN3O2S/c1-14-5-3-7-20(15(14)2)27-22(29)19(21(28)25-23(27)30)13-18-6-4-12-26(18)17-10-8-16(24)9-11-17/h3-13H,1-2H3,(H,25,28,30)

InChI Key

MWWOKYIQQASZQE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624362

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.431

Distribution Coefficient, logD

5.193

Water Solubility, LogSw

-5.45

Polar Surface Area

42.457

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

3699-0029 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3699-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0029?
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What is the minimum amount of 3699-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0029
  • 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 3699-0029 available by request