4112-4237 Screening compound: ethyl 2,4-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-carboxylate

4112-4237 Screening compound: ethyl 2,4-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-carboxylate
4112-4237 Screening compound: ethyl 2,4-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4237
ethyl 2,4-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-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

4112-4237

Molecular Formula

C26H25N3O4S2 (C26 H25 N3 O4 S2)

Compound Name

ethyl 2,4-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 24-dimethyl-5-(2-{[4-oxo-6-phenyl-3-(prop-2-en-1-yl)-3H4H-thieno[23-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)[nH]c(C(CSC(N2CC=C)=Nc(sc(-c3ccccc3)c3)c3C2=O)=O)c1C)=O

InChI

InChI=1S/C26H25N3O4S2/c1-5-12-29-24(31)18-13-20(17-10-8-7-9-11-17)35-23(18)28-26(29)34-14-19(30)22-15(3)21(16(4)27-22)25(32)33-6-2/h5,7-11,13,27H,1,6,12,14H2,2-4H3

InChI Key

XFCVYTIAGLYGMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.329

Distribution Coefficient, logD

5.329

Water Solubility, LogSw

-5.37

Polar Surface Area

70.634

Acid Dissociation Constant (pKa)

15.01

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4112-4237 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4112-4237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4237?
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What is the minimum amount of 4112-4237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4237
  • 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 4112-4237 available by request