C499-0345 Screening compound: 3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0345 Screening compound: 3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0345 Screening compound: 3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-0345
3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-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

C499-0345

Molecular Formula

C23H22BrN3O3S (C23 H22 BrN3 O3 S)

Compound Name

3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

3-(4-bromophenyl)-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

CCOc(ccc(C(CC(N1C2)=O)C(C#N)=C1SCN2c(cc1)ccc1Br)c1)c1OC

InChI

InChI=1S/C23H22BrN3O3S/c1-3-30-20-9-4-15(10-21(20)29-2)18-11-22(28)27-13-26(14-31-23(27)19(18)12-25)17-7-5-16(24)6-8-17/h4-10,18H,3,11,13-14H2,1-2H3/t18-/m1/s1

InChI Key

KPIPIIAEEPUGJX-GOSISDBHSA-N

MDL Number (MFCD)

MFCD10087827

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.982

Distribution Coefficient, logD

4.982

Water Solubility, LogSw

-4.70

Polar Surface Area

52.615

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

References: we are preparing a list of scientific research reports with C499-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-0345?
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What is the minimum amount of C499-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0345
  • 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 C499-0345 available by request