3679-1670 Screening compound: (5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

3679-1670 Screening compound: (5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
3679-1670 Screening compound: (5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3679-1670
(5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-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

3679-1670

Molecular Formula

C20H18BrN3O3S (C20 H18 BrN3 O3 S)

Compound Name

(5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-1-(4-bromo-2-methylphenyl)-5-{[5-(pyrrolidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc(cc(cc1)Br)c1N(C(/C(/C(N1)=O)=C/c2ccc(N3CCCC3)o2)=O)C1=S

InChI

InChI=1S/C20H18BrN3O3S/c1-12-10-13(21)4-6-16(12)24-19(26)15(18(25)22-20(24)28)11-14-5-7-17(27-14)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,25,28)

InChI Key

LPWDIFGBWAZAOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.341

Distribution Coefficient, logD

3.567

Water Solubility, LogSw

-4.28

Polar Surface Area

52.195

Acid Dissociation Constant (pKa)

6.71

Base Dissociation Constant (pKb)

-4.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3679-1670 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 3679-1670 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3679-1670 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3679-1670
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3679-1670
  • 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 3679-1670 available by request