5312-0020 Screening compound: methyl 2-{[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate

5312-0020 Screening compound: methyl 2-{[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate
5312-0020 Screening compound: methyl 2-{[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5312-0020
methyl 2-{[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate

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

5312-0020

Molecular Formula

C25H30N2O5S (C25 H30 N2 O5 S)

Compound Name

methyl 2-{[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate

IUPAC name

methyl 2-{[77-dimethyl-1-(4-methylphenyl)-25-dioxo-125678-hexahydroquinolin-3-yl]formamido}-4-(methylsulfanyl)butanoate

SMILES

CC(C)(C1)CC(N(c2ccc(C)cc2)C(C(C(NC(CCSC)C(OC)=O)=O)=C2)=O)=C2C1=O

InChI

InChI=1S/C25H30N2O5S/c1-15-6-8-16(9-7-15)27-20-13-25(2,3)14-21(28)17(20)12-18(23(27)30)22(29)26-19(10-11-33-5)24(31)32-4/h6-9,12,19H,10-11,13-14H2,1-5H3,(H,26,29)/t19-/m0/s1

InChI Key

OIGHYTVTAGMYBS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD03706569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.741

Distribution Coefficient, logD

2.741

Water Solubility, LogSw

-3.32

Polar Surface Area

74.069

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

-4.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

5312-0020 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5312-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5312-0020?
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What is the minimum amount of 5312-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5312-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5312-0020
  • 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 5312-0020 available by request