C499-0831 Screening compound: 3-(4-bromophenyl)-6-oxo-8-(thiophen-2-yl)-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0831 Screening compound: 3-(4-bromophenyl)-6-oxo-8-(thiophen-2-yl)-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0831 Screening compound: 3-(4-bromophenyl)-6-oxo-8-(thiophen-2-yl)-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 C499-0831
3-(4-bromophenyl)-6-oxo-8-(thiophen-2-yl)-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

C499-0831

Molecular Formula

C18H14BrN3OS2 (C18 H14 BrN3 OS2)

Compound Name

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

IUPAC name

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

SMILES

N#CC(C(CC(N1C2)=O)c3cccs3)=C1SCN2c(cc1)ccc1Br

InChI

InChI=1S/C18H14BrN3OS2/c19-12-3-5-13(6-4-12)21-10-22-17(23)8-14(16-2-1-7-24-16)15(9-20)18(22)25-11-21/h1-7,14H,8,10-11H2/t14-/m0/s1

InChI Key

NYXQXNLWIVMFGP-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD06669482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.634

Distribution Coefficient, logD

4.634

Water Solubility, LogSw

-4.58

Polar Surface Area

38.793

Acid Dissociation Constant (pKa)

19.02

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

C499-0831 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C499-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C499-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0831
  • 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 C499-0831 available by request