D490-0897 Screening compound: 2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

D490-0897 Screening compound: 2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
D490-0897 Screening compound: 2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D490-0897
2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

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

D490-0897

Molecular Formula

C22H16ClN5O2S2 (C22 H16 ClN5 O2 S2)

Compound Name

2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

IUPAC name

2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-16-dihydropyrimidin-2-yl]sulfanyl}-N-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)acetamide

SMILES

N#Cc1c(NC(CSC(NC2=O)=NC(c(cc3)ccc3Cl)=C2C#N)=O)sc2c1CCCC2

InChI

InChI=1S/C22H16ClN5O2S2/c23-13-7-5-12(6-8-13)19-16(10-25)20(30)28-22(27-19)31-11-18(29)26-21-15(9-24)14-3-1-2-4-17(14)32-21/h5-8H,1-4,11H2,(H,26,29)(H,27,28,30)

InChI Key

JITGXCDZUXXIHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12922451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.99

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.050

Distribution Coefficient, logD

0.497

Water Solubility, LogSw

-4.88

Polar Surface Area

91.359

Acid Dissociation Constant (pKa)

3.85

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

References: we are preparing a list of scientific research reports with D490-0897 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D490-0897?
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What is the minimum amount of D490-0897 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D490-0897
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D490-0897
  • 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 D490-0897 available by request