3830-0827 Screening compound: methyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3830-0827 Screening compound: methyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3830-0827 Screening compound: methyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3830-0827
methyl 2-methyl-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

3830-0827

Molecular Formula

C16H17NO3S (C16 H17 NO3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(NC(CCC1)=C(C2c3cccs3)C1=O)=C2C(OC)=O

InChI

InChI=1S/C16H17NO3S/c1-9-13(16(19)20-2)15(12-7-4-8-21-12)14-10(17-9)5-3-6-11(14)18/h4,7-8,15,17H,3,5-6H2,1-2H3/t15-/m0/s1

InChI Key

WRAPDMAIYMVUNX-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00771024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.38

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

2.484

Distribution Coefficient, logD

-1.564

Water Solubility, LogSw

-2.89

Polar Surface Area

46.113

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

3830-0827 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Soluble Diversity Library (15920 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D

References: we are preparing a list of scientific research reports with 3830-0827 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3830-0827?
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What is the minimum amount of 3830-0827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3830-0827
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3830-0827
  • 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 3830-0827 available by request