5055-4094 Screening compound: ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

5055-4094 Screening compound: ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
5055-4094 Screening compound: ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5055-4094
ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-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

5055-4094

Molecular Formula

C29H27N3O7S (C29 H27 N3 O7 S)

Compound Name

ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(2-methylphenyl)-3-(4-nitrophenyl)-46-dioxo-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(N(C(C2C(c(cc3)ccc3[N+]([O-])=O)N(c3c(C)cccc3)OC22)=O)C2=O)sc2c1CCCC2)=O

InChI

InChI=1S/C29H27N3O7S/c1-3-38-29(35)22-19-9-5-7-11-21(19)40-28(22)30-26(33)23-24(17-12-14-18(15-13-17)32(36)37)31(39-25(23)27(30)34)20-10-6-4-8-16(20)2/h4,6,8,10,12-15,23-25H,3,5,7,9,11H2,1-2H3

InChI Key

GAKOOUXIFVPRHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02971319

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.019

Distribution Coefficient, logD

5.019

Water Solubility, LogSw

-4.86

Polar Surface Area

98.457

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-2.88

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

34.50

References: we are preparing a list of scientific research reports with 5055-4094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5055-4094?
Check Price and Availability of 5055-4094, 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 5055-4094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5055-4094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5055-4094
  • 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 5055-4094 available by request