4673-0399 Screening compound: 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

4673-0399 Screening compound: 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
4673-0399 Screening compound: 2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4673-0399
2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

4673-0399

Molecular Formula

C14H12N4O2S2 (C14 H12 N4 O2 S2)

Compound Name

2-[(E)-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[(46-dioxo-2-sulfanylidene-13-diazinan-5-yl)methylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(/N=C/C(C(NC(N2)=S)=O)C2=O)sc2c1CCCC2

InChI

InChI=1S/C14H12N4O2S2/c15-5-8-7-3-1-2-4-10(7)22-13(8)16-6-9-11(19)17-14(21)18-12(9)20/h6,9H,1-4H2,(H2,17,18,19,20,21)

InChI Key

SDHALMBSHBDFHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03063507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.197

Distribution Coefficient, logD

-2.341

Water Solubility, LogSw

-2.19

Polar Surface Area

74.796

Acid Dissociation Constant (pKa)

3.86

Base Dissociation Constant (pKb)

-6.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

4673-0399 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4673-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4673-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4673-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4673-0399
  • 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 4673-0399 available by request