D470-2141 Screening compound: ethyl 4-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

D470-2141 Screening compound: ethyl 4-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate
D470-2141 Screening compound: ethyl 4-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D470-2141
ethyl 4-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

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

D470-2141

Molecular Formula

C18H25FN2O6S2 (C18 H25 FN2 O6 S2)

Compound Name

ethyl 4-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-[(3S4R)-4-(4-fluoro-3-methylbenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-yl]piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1[C@@H](CS(C1)(=O)=O)[C@H]1S(c(cc1)cc(C)c1F)(=O)=O)=O

InChI

InChI=1S/C18H25FN2O6S2/c1-3-27-18(22)21-8-6-20(7-9-21)16-11-28(23,24)12-17(16)29(25,26)14-4-5-15(19)13(2)10-14/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/t16-,17-/m1/s1

InChI Key

RIBLHYJGVFIUFO-IAGOWNOFSA-N

MDL Number (MFCD)

MFCD10089189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.008

Distribution Coefficient, logD

1.008

Water Solubility, LogSw

-2.37

Polar Surface Area

83.707

Acid Dissociation Constant (pKa)

18.89

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.10

D470-2141 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D470-2141 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D470-2141?
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What is the minimum amount of D470-2141 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D470-2141
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D470-2141
  • 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 D470-2141 available by request