D233-0712 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-[(2-fluorobenzyl)sulfanyl]-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide

D233-0712 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-[(2-fluorobenzyl)sulfanyl]-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide
D233-0712 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-[(2-fluorobenzyl)sulfanyl]-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D233-0712
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-[(2-fluorobenzyl)sulfanyl]-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide

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

D233-0712

Molecular Formula

C21H19ClFN3O4S2 (C21 H19 ClFN3 O4 S2)

Compound Name

5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-[(2-fluorobenzyl)sulfanyl]-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide

IUPAC name

5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-N-[(furan-2-yl)methyl]pyrimidine-4-carboxamide

SMILES

O=C(c(nc(nc1)SCc(cccc2)c2F)c1Cl)N(Cc1ccco1)C(CC1)CS1(=O)=O

InChI

InChI=1S/C21H19ClFN3O4S2/c22-17-10-24-21(31-12-14-4-1-2-6-18(14)23)25-19(17)20(27)26(11-16-5-3-8-30-16)15-7-9-32(28,29)13-15/h1-6,8,10,15H,7,9,11-13H2/t15-/m0/s1

InChI Key

VRPYEDFYZLIFRP-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14815023

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.98

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.480

Distribution Coefficient, logD

3.480

Water Solubility, LogSw

-3.62

Polar Surface Area

69.922

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

D233-0712 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D233-0712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D233-0712?
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What is the minimum amount of D233-0712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D233-0712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D233-0712
  • 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 D233-0712 available by request