5991-0729 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0729 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0729 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-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 5991-0729
2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-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

5991-0729

Molecular Formula

C27H29NO5S2 (C27 H29 NO5 S2)

Compound Name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc2)ccc2C(OC)=O)=C(C)NC(CC(C2)c3cccs3)=C1C2=O)=O

InChI

InChI=1S/C27H29NO5S2/c1-4-34-13-11-33-27(31)23-16(2)28-20-14-19(22-6-5-12-35-22)15-21(29)25(20)24(23)17-7-9-18(10-8-17)26(30)32-3/h5-10,12,19,24,28H,4,11,13-15H2,1-3H3

InChI Key

IUGXEQSYTBOJHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.176

Distribution Coefficient, logD

0.830

Water Solubility, LogSw

-5.08

Polar Surface Area

66.890

Acid Dissociation Constant (pKa)

3.05

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.00

5991-0729 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 5991-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0729?
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What is the minimum amount of 5991-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0729
  • 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 5991-0729 available by request