8017-0912 Screening compound: ethyl 4-(4-ethoxyphenyl)-1-(4-fluorophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

8017-0912 Screening compound: ethyl 4-(4-ethoxyphenyl)-1-(4-fluorophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate
8017-0912 Screening compound: ethyl 4-(4-ethoxyphenyl)-1-(4-fluorophenyl)-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 8017-0912
ethyl 4-(4-ethoxyphenyl)-1-(4-fluorophenyl)-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

8017-0912

Molecular Formula

C30H28FNO5S (C30 H28 FNO5 S)

Compound Name

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

IUPAC name

ethyl 4-(4-ethoxyphenyl)-1-(4-fluorophenyl)-25-dioxo-7-(thiophen-2-yl)-12345678-octahydroquinoline-6-carboxylate

SMILES

CCOC(C(C(CC(N(C(C1)=O)c(cc2)ccc2F)=C2C1c(cc1)ccc1OCC)c1cccs1)C2=O)=O

InChI

InChI=1S/C30H28FNO5S/c1-3-36-21-13-7-18(8-14-21)22-17-26(33)32(20-11-9-19(31)10-12-20)24-16-23(25-6-5-15-38-25)28(29(34)27(22)24)30(35)37-4-2/h5-15,22-23,28H,3-4,16-17H2,1-2H3

InChI Key

FRCBYUUYHAFMRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.823

Distribution Coefficient, logD

4.823

Water Solubility, LogSw

-4.44

Polar Surface Area

57.109

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

30.00

8017-0912 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 8017-0912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0912?
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What is the minimum amount of 8017-0912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0912
  • 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 8017-0912 available by request