4568-7279 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4568-7279 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4568-7279 Screening compound: (oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4568-7279
(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-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

4568-7279

Molecular Formula

C28H30N2O8S (C28 H30 N2 O8 S)

Compound Name

(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc(cc(C1C(C(CC(C2)c3cccs3)=O)=C2NC(C)=C1C(OCC1OCCC1)=O)cc1[N+]([O-])=O)c1O

InChI

InChI=1S/C28H30N2O8S/c1-3-36-22-13-17(11-20(27(22)32)30(34)35)25-24(28(33)38-14-18-6-4-8-37-18)15(2)29-19-10-16(12-21(31)26(19)25)23-7-5-9-39-23/h5,7,9,11,13,16,18,25,29,32H,3-4,6,8,10,12,14H2,1-2H3

InChI Key

VWSCDOWIYZDYOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036712

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.435

Distribution Coefficient, logD

0.089

Water Solubility, LogSw

-4.28

Polar Surface Area

109.950

Acid Dissociation Constant (pKa)

3.05

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

42.90

4568-7279 in Drug Discovery

Included in Screening Libraries

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

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 4568-7279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4568-7279?
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What is the minimum amount of 4568-7279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4568-7279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4568-7279
  • 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 4568-7279 available by request