D054-0097 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide

D054-0097 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide
D054-0097 Screening compound: 5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0097
5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfanyl)-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

D054-0097

Molecular Formula

C11H14ClN3O3S2 (C11 H14 ClN3 O3 S2)

Compound Name

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

IUPAC name

5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(ethylsulfanyl)pyrimidine-4-carboxamide

SMILES

CCSc(nc1)nc(C(NC(CC2)CS2(=O)=O)=O)c1Cl

InChI

InChI=1S/C11H14ClN3O3S2/c1-2-19-11-13-5-8(12)9(15-11)10(16)14-7-3-4-20(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,14,16)/t7-/m0/s1

InChI Key

LYWFDQDTZBXRSL-ZETCQYMHSA-N

MDL Number (MFCD)

MFCD06648039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.84

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.982

Distribution Coefficient, logD

0.982

Water Solubility, LogSw

-2.63

Polar Surface Area

71.400

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

D054-0097 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D054-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0097?
Check Price and Availability of D054-0097, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D054-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0097
  • 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 D054-0097 available by request