C694-0171 Screening compound: ethyl 3-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

C694-0171 Screening compound: ethyl 3-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
C694-0171 Screening compound: ethyl 3-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-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 C694-0171
ethyl 3-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-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

C694-0171

Molecular Formula

C29H30N4O5S (C29 H30 N4 O5 S)

Compound Name

ethyl 3-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-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-{[(26-dimethylphenyl)carbamoyl]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(N1CC(Nc3c(C)cccc3C)=O)=O)=O)c1s2)=O

InChI

InChI=1S/C29H30N4O5S/c1-4-38-29(37)31-14-13-21-22(16-31)39-27-24(21)26(35)32(15-20-11-6-5-7-12-20)28(36)33(27)17-23(34)30-25-18(2)9-8-10-19(25)3/h5-12H,4,13-17H2,1-3H3,(H,30,34)

InChI Key

OBWMJOQTMHGSRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783379

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.65

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.761

Distribution Coefficient, logD

4.761

Water Solubility, LogSw

-4.50

Polar Surface Area

76.106

Acid Dissociation Constant (pKa)

12.45

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C694-0171 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C694-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C694-0171?
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What is the minimum amount of C694-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C694-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C694-0171
  • 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 C694-0171 available by request