8015-8598 Screening compound: methyl 2-{[(2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8015-8598 Screening compound: methyl 2-{[(2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8015-8598 Screening compound: methyl 2-{[(2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8598
methyl 2-{[(2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-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

8015-8598

Molecular Formula

C29H32N2O4S (C29 H32 N2 O4 S)

Compound Name

methyl 2-{[(2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-(277-trimethyl-5-oxo-4-phenyl-145678-hexahydroquinoline-3-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3ccccc3)C(Nc3c(C(OC)=O)c(CCCC4)c4s3)=O)=C2C1=O

InChI

InChI=1S/C29H32N2O4S/c1-16-22(26(33)31-27-24(28(34)35-4)18-12-8-9-13-21(18)36-27)23(17-10-6-5-7-11-17)25-19(30-16)14-29(2,3)15-20(25)32/h5-7,10-11,23,30H,8-9,12-15H2,1-4H3,(H,31,33)/t23-/m0/s1

InChI Key

ZPPWTXRFDNPDNM-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD05258783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.180

Distribution Coefficient, logD

3.214

Water Solubility, LogSw

-5.18

Polar Surface Area

67.901

Acid Dissociation Constant (pKa)

5.44

Base Dissociation Constant (pKb)

-2.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.38

8015-8598 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 8015-8598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8598?
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What is the minimum amount of 8015-8598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8598
  • 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 8015-8598 available by request