3184-2353 Screening compound: 2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

3184-2353 Screening compound: 2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
3184-2353 Screening compound: 2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3184-2353
2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-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

3184-2353

Molecular Formula

C20H18N4O2S2 (C20 H18 N4 O2 S2)

Compound Name

2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-{3-[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

Cc1cc(C=C(C(NC(N2)=S)=O)C2=O)c(C)n1-c(sc1c2CCCC1)c2C#N

InChI

InChI=1S/C20H18N4O2S2/c1-10-7-12(8-14-17(25)22-20(27)23-18(14)26)11(2)24(10)19-15(9-21)13-5-3-4-6-16(13)28-19/h7-8H,3-6H2,1-2H3,(H2,22,23,25,26,27)

InChI Key

GKAAQTOOHJLZDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02044452

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.566

Distribution Coefficient, logD

3.440

Water Solubility, LogSw

-4.08

Polar Surface Area

70.336

Acid Dissociation Constant (pKa)

7.88

Base Dissociation Constant (pKb)

-4.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

3184-2353 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 3184-2353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3184-2353?
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What is the minimum amount of 3184-2353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3184-2353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3184-2353
  • 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 3184-2353 available by request