3830-0811 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3830-0811 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3830-0811 Screening compound: methyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3830-0811
methyl 2,7,7-trimethyl-5-oxo-4-(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

3830-0811

Molecular Formula

C18H21NO3S (C18 H21 NO3 S)

Compound Name

methyl 2,7,7-trimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 277-trimethyl-5-oxo-4-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3cccs3)C(OC)=O)=C2C1=O

InChI

InChI=1S/C18H21NO3S/c1-10-14(17(21)22-4)16(13-6-5-7-23-13)15-11(19-10)8-18(2,3)9-12(15)20/h5-7,16,19H,8-9H2,1-4H3/t16-/m0/s1

InChI Key

GFPUAXVQDMOWKI-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00770881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.089

Distribution Coefficient, logD

-1.350

Water Solubility, LogSw

-3.31

Polar Surface Area

46.113

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

3830-0811 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

BRD4 Targeted Library (4534 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Phosphatases

References: we are preparing a list of scientific research reports with 3830-0811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3830-0811?
Check Price and Availability of 3830-0811, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3830-0811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3830-0811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3830-0811
  • 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 3830-0811 available by request