C694-0104 Screening compound: ethyl 3-(4-ethylphenyl)-1-(3-methylbenzyl)-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

C694-0104 Screening compound: ethyl 3-(4-ethylphenyl)-1-(3-methylbenzyl)-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
C694-0104 Screening compound: ethyl 3-(4-ethylphenyl)-1-(3-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 C694-0104
ethyl 3-(4-ethylphenyl)-1-(3-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

C694-0104

Molecular Formula

C28H29N3O4S (C28 H29 N3 O4 S)

Compound Name

ethyl 3-(4-ethylphenyl)-1-(3-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-(4-ethylphenyl)-6-[(3-methylphenyl)methyl]-35-dioxo-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-11-carboxylate

SMILES

CCc(cc1)ccc1N(C(c1c(N2Cc3cc(C)ccc3)sc(C3)c1CCN3C(OCC)=O)=O)C2=O

InChI

InChI=1S/C28H29N3O4S/c1-4-19-9-11-21(12-10-19)31-25(32)24-22-13-14-29(28(34)35-5-2)17-23(22)36-26(24)30(27(31)33)16-20-8-6-7-18(3)15-20/h6-12,15H,4-5,13-14,16-17H2,1-3H3

InChI Key

YRIOQXHUNPJILL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.62

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

6.048

Distribution Coefficient, logD

6.048

Water Solubility, LogSw

-5.43

Polar Surface Area

53.741

Acid Dissociation Constant (pKa)

25.39

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

C694-0104 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C694-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C694-0104?
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What is the minimum amount of C694-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C694-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C694-0104
  • 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 C694-0104 available by request