C755-0239 Screening compound: ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

C755-0239 Screening compound: ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate
C755-0239 Screening compound: ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C755-0239
ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-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

C755-0239

Molecular Formula

C13H17N3O5S2 (C13 H17 N3 O5 S2)

Compound Name

ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{2-[(2-nitrothiophen-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CSc1c([N+]([O-])=O)scc1)=O)=O

InChI

InChI=1S/C13H17N3O5S2/c1-2-21-13(18)15-6-4-14(5-7-15)11(17)9-23-10-3-8-22-12(10)16(19)20/h3,8H,2,4-7,9H2,1H3

InChI Key

YSPHTYORRQRERY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13300688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.639

Distribution Coefficient, logD

1.639

Water Solubility, LogSw

-2.23

Polar Surface Area

73.590

Acid Dissociation Constant (pKa)

25.57

Base Dissociation Constant (pKb)

-0.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.80

C755-0239 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 C755-0239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C755-0239?
Check Price and Availability of C755-0239, 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 C755-0239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C755-0239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C755-0239
  • 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 C755-0239 available by request