C499-0991 Screening compound: 8-[4-(benzyloxy)-3-methoxyphenyl]-3-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0991 Screening compound: 8-[4-(benzyloxy)-3-methoxyphenyl]-3-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0991 Screening compound: 8-[4-(benzyloxy)-3-methoxyphenyl]-3-(4-ethoxyphenyl)-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 C499-0991
8-[4-(benzyloxy)-3-methoxyphenyl]-3-(4-ethoxyphenyl)-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

C499-0991

Molecular Formula

C30H29N3O4S (C30 H29 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1N(CN1C(CC2c(cc3)cc(OC)c3OCc3ccccc3)=O)CSC1=C2C#N

InChI

InChI=1S/C30H29N3O4S/c1-3-36-24-12-10-23(11-13-24)32-19-33-29(34)16-25(26(17-31)30(33)38-20-32)22-9-14-27(28(15-22)35-2)37-18-21-7-5-4-6-8-21/h4-15,25H,3,16,18-20H2,1-2H3/t25-/m1/s1

InChI Key

UWDSIKKWANCGDT-RUZDIDTESA-N

MDL Number (MFCD)

MFCD10087659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.713

Distribution Coefficient, logD

5.713

Water Solubility, LogSw

-5.46

Polar Surface Area

59.843

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

4.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

C499-0991 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C499-0991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-0991?
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What is the minimum amount of C499-0991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0991
  • 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 C499-0991 available by request