4099-6564 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6564 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6564 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6564
2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-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

4099-6564

Molecular Formula

C32H37NO7S (C32 H37 NO7 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc(cc(C1C(C(CC(C2)c(cc3)ccc3OC)=O)=C2NC(C)=C1C(OCCSCC)=O)cc1)c1OC(C)=O

InChI

InChI=1S/C32H37NO7S/c1-6-38-28-18-22(10-13-27(28)40-20(4)34)30-29(32(36)39-14-15-41-7-2)19(3)33-25-16-23(17-26(35)31(25)30)21-8-11-24(37-5)12-9-21/h8-13,18,23,30,33H,6-7,14-17H2,1-5H3

InChI Key

VONVIVQCDRGQAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02632921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.71

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.240

Distribution Coefficient, logD

0.760

Water Solubility, LogSw

-5.09

Polar Surface Area

80.289

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.60

References: we are preparing a list of scientific research reports with 4099-6564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6564?
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What is the minimum amount of 4099-6564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6564
  • 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 4099-6564 available by request