3699-0657 Screening compound: 5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

3699-0657 Screening compound: 5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
3699-0657 Screening compound: 5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0657
5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

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

3699-0657

Molecular Formula

C17H12BrClN2O4S (C17 H12 BrClN2 O4 S)

Compound Name

5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

IUPAC name

5-({4-bromo-5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methylidene)-13-dimethyl-13-diazinane-246-trione

SMILES

CN(C(C(C(N1C)=O)=Cc(o2)cc(Br)c2Sc(cc2)ccc2Cl)=O)C1=O

InChI

InChI=1S/C17H12BrClN2O4S/c1-20-14(22)12(15(23)21(2)17(20)24)7-10-8-13(18)16(25-10)26-11-5-3-9(19)4-6-11/h3-8H,1-2H3

InChI Key

ANMGYTQUZQBFMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.72

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.507

Distribution Coefficient, logD

4.507

Water Solubility, LogSw

-4.68

Polar Surface Area

53.149

Acid Dissociation Constant (pKa)

32.75

Base Dissociation Constant (pKb)

-7.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

3699-0657 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3699-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0657?
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What is the minimum amount of 3699-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0657
  • 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 3699-0657 available by request