C694-0137 Screening compound: ethyl 3-benzyl-1-(4-methylbenzyl)-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

C694-0137 Screening compound: ethyl 3-benzyl-1-(4-methylbenzyl)-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
C694-0137 Screening compound: ethyl 3-benzyl-1-(4-methylbenzyl)-2,4-dioxo-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 C694-0137
ethyl 3-benzyl-1-(4-methylbenzyl)-2,4-dioxo-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

C694-0137

Molecular Formula

C27H27N3O4S (C27 H27 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(N(CC1)Cc2c1c(C(N(Cc1ccccc1)C(N1Cc3ccc(C)cc3)=O)=O)c1s2)=O

InChI

InChI=1S/C27H27N3O4S/c1-3-34-27(33)28-14-13-21-22(17-28)35-25-23(21)24(31)29(15-19-7-5-4-6-8-19)26(32)30(25)16-20-11-9-18(2)10-12-20/h4-12H,3,13-17H2,1-2H3

InChI Key

BQLPIYKENSLJBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.6

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

5.594

Distribution Coefficient, logD

5.594

Water Solubility, LogSw

-5.41

Polar Surface Area

54.353

Acid Dissociation Constant (pKa)

25.39

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C694-0137 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C694-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C694-0137?
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What is the minimum amount of C694-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C694-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C694-0137
  • 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 C694-0137 available by request