D233-0668 Screening compound: 2-(allylsulfanyl)-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide

D233-0668 Screening compound: 2-(allylsulfanyl)-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide
D233-0668 Screening compound: 2-(allylsulfanyl)-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~4~-(2-furylmethyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D233-0668
2-(allylsulfanyl)-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-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

D233-0668

Molecular Formula

C17H18ClN3O4S2 (C17 H18 ClN3 O4 S2)

Compound Name

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

IUPAC name

5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(furan-2-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)pyrimidine-4-carboxamide

SMILES

C=CCSc(nc1)nc(C(N(Cc2ccco2)C(CC2)CS2(=O)=O)=O)c1Cl

InChI

InChI=1S/C17H18ClN3O4S2/c1-2-7-26-17-19-9-14(18)15(20-17)16(22)21(10-13-4-3-6-25-13)12-5-8-27(23,24)11-12/h2-4,6,9,12H,1,5,7-8,10-11H2/t12-/m0/s1

InChI Key

UIFKIQBDIWSREK-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD07427841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.93

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

2.368

Distribution Coefficient, logD

2.368

Water Solubility, LogSw

-2.80

Polar Surface Area

70.194

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

D233-0668 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D233-0668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D233-0668?
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What is the minimum amount of D233-0668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D233-0668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D233-0668
  • 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 D233-0668 available by request