3288-0519 Screening compound: 2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

3288-0519 Screening compound: 2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide
3288-0519 Screening compound: 2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3288-0519
2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

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

3288-0519

Molecular Formula

C26H21FN4O3S (C26 H21 FN4 O3 S)

Compound Name

2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl cyanide

IUPAC name

2-(3-{[(5E)-1-(4-fluorophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

Cc1cc(/C=C(\C(NC(N2c(cc3)ccc3F)=O)=O)/C2=O)c(C)n1-c(sc1c2CCCC1)c2C#N

InChI

InChI=1S/C26H21FN4O3S/c1-14-11-16(15(2)30(14)25-21(13-28)19-5-3-4-6-22(19)35-25)12-20-23(32)29-26(34)31(24(20)33)18-9-7-17(27)8-10-18/h7-12H,3-6H2,1-2H3,(H,29,32,34)

InChI Key

QWZKXKDFJJXLHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02045179

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.006

Distribution Coefficient, logD

3.925

Water Solubility, LogSw

-4.35

Polar Surface Area

74.101

Acid Dissociation Constant (pKa)

8.09

Base Dissociation Constant (pKb)

-4.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.08

3288-0519 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Kinases Annotated Library (2415 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3288-0519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3288-0519?
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What is the minimum amount of 3288-0519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3288-0519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3288-0519
  • 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 3288-0519 available by request