K305-0491 Screening compound: ethyl 1-(2,5-dimethylbenzyl)-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

K305-0491 Screening compound: ethyl 1-(2,5-dimethylbenzyl)-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
K305-0491 Screening compound: ethyl 1-(2,5-dimethylbenzyl)-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K305-0491
ethyl 1-(2,5-dimethylbenzyl)-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

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

K305-0491

Molecular Formula

C28H26F3N3O4S (C28 H26 F3 N3 O4 S)

Compound Name

ethyl 1-(2,5-dimethylbenzyl)-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

IUPAC name

ethyl 6-[(25-dimethylphenyl)methyl]-35-dioxo-4-[2-(trifluoromethyl)phenyl]-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-11-carboxylate

SMILES

CCOC(N(CC1)Cc2c1c(C(N(c1c(C(F)(F)F)cccc1)C(N1Cc3c(C)ccc(C)c3)=O)=O)c1s2)=O

InChI

InChI=1S/C28H26F3N3O4S/c1-4-38-27(37)32-12-11-19-22(15-32)39-25-23(19)24(35)34(21-8-6-5-7-20(21)28(29,30)31)26(36)33(25)14-18-13-16(2)9-10-17(18)3/h5-10,13H,4,11-12,14-15H2,1-3H3

InChI Key

QWTANAXAZPIVOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.539

Distribution Coefficient, logD

6.539

Water Solubility, LogSw

-5.79

Polar Surface Area

53.440

Acid Dissociation Constant (pKa)

25.39

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

K305-0491 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K305-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K305-0491?
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What is the minimum amount of K305-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K305-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K305-0491
  • 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 K305-0491 available by request