8017-1494 Screening compound: ethyl 1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

8017-1494 Screening compound: ethyl 1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate
8017-1494 Screening compound: ethyl 1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1494
ethyl 1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

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

8017-1494

Molecular Formula

C28H22F2N2O6S (C28 H22 F2 N2 O6 S)

Compound Name

ethyl 1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

IUPAC name

ethyl 1-(24-difluorophenyl)-4-(3-nitrophenyl)-25-dioxo-7-(thiophen-2-yl)-12345678-octahydroquinoline-6-carboxylate

SMILES

CCOC(C(C(CC(N(C(C1)=O)c(ccc(F)c2)c2F)=C2C1c1cc([N+]([O-])=O)ccc1)c1cccs1)C2=O)=O

InChI

InChI=1S/C28H22F2N2O6S/c1-2-38-28(35)26-19(23-7-4-10-39-23)13-22-25(27(26)34)18(15-5-3-6-17(11-15)32(36)37)14-24(33)31(22)21-9-8-16(29)12-20(21)30/h3-12,18-19,26H,2,13-14H2,1H3

InChI Key

PSWBFDRDTQPVAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06014475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.388

Distribution Coefficient, logD

4.388

Water Solubility, LogSw

-4.39

Polar Surface Area

83.066

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

25.00

8017-1494 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-1494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1494?
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What is the minimum amount of 8017-1494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1494
  • 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 8017-1494 available by request