C694-0163 Screening compound: ethyl 1-(2-amino-2-oxoethyl)-3-benzyl-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate

C694-0163 Screening compound: ethyl 1-(2-amino-2-oxoethyl)-3-benzyl-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
C694-0163 Screening compound: ethyl 1-(2-amino-2-oxoethyl)-3-benzyl-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 C694-0163
ethyl 1-(2-amino-2-oxoethyl)-3-benzyl-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

C694-0163

Molecular Formula

C21H22N4O5S (C21 H22 N4 O5 S)

Compound Name

ethyl 1-(2-amino-2-oxoethyl)-3-benzyl-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-(carbamoylmethyl)-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(N)=O)=O)=O)c1s2)=O

InChI

InChI=1S/C21H22N4O5S/c1-2-30-21(29)23-9-8-14-15(11-23)31-19-17(14)18(27)24(10-13-6-4-3-5-7-13)20(28)25(19)12-16(22)26/h3-7H,2,8-12H2,1H3,(H2,22,26)

InChI Key

LWFUOZFUNJLZFH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.221

Distribution Coefficient, logD

2.221

Water Solubility, LogSw

-2.46

Polar Surface Area

88.012

Acid Dissociation Constant (pKa)

15.76

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C694-0163 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C694-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C694-0163?
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What is the minimum amount of C694-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C694-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C694-0163
  • 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 C694-0163 available by request