5609-0994 Screening compound: 5-{[1-(4-hydroxyphenyl)-1H-pyrrol-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

5609-0994 Screening compound: 5-{[1-(4-hydroxyphenyl)-1H-pyrrol-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
5609-0994 Screening compound: 5-{[1-(4-hydroxyphenyl)-1H-pyrrol-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5609-0994
5-{[1-(4-hydroxyphenyl)-1H-pyrrol-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

5609-0994

Molecular Formula

C15H11N3O3S (C15 H11 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Oc(cc1)ccc1-n1c(C=C(C(NC(N2)=S)=O)C2=O)ccc1

InChI

InChI=1S/C15H11N3O3S/c19-11-5-3-9(4-6-11)18-7-1-2-10(18)8-12-13(20)16-15(22)17-14(12)21/h1-8,19H,(H2,16,17,20,21,22)

InChI Key

BTMQBZOFYRKLBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03697148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.168

Distribution Coefficient, logD

1.798

Water Solubility, LogSw

-2.76

Polar Surface Area

69.772

Acid Dissociation Constant (pKa)

7.27

Base Dissociation Constant (pKb)

-2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5609-0994 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5609-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5609-0994?
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What is the minimum amount of 5609-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5609-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5609-0994
  • 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 5609-0994 available by request