8009-1839 Screening compound: methyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8009-1839 Screening compound: methyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8009-1839 Screening compound: methyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-1839
methyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]-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

8009-1839

Molecular Formula

C28H28N4O5S (C28 H28 N4 O5 S)

Compound Name

methyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-[2-amino-3-cyano-77-dimethyl-4-(4-nitrophenyl)-5-oxo-145678-hexahydroquinolin-1-yl]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)(C1)CC(N(c2c(C(OC)=O)c(CCCC3)c3s2)C(N)=C(C2c(cc3)ccc3[N+]([O-])=O)C#N)=C2C1=O

InChI

InChI=1S/C28H28N4O5S/c1-28(2)12-19-24(20(33)13-28)22(15-8-10-16(11-9-15)32(35)36)18(14-29)25(30)31(19)26-23(27(34)37-3)17-6-4-5-7-21(17)38-26/h8-11,22H,4-7,12-13,30H2,1-3H3/t22-/m0/s1

InChI Key

KPUGGSDATXJCEX-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD01461793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.644

Distribution Coefficient, logD

4.644

Water Solubility, LogSw

-4.85

Polar Surface Area

107.922

Acid Dissociation Constant (pKa)

18.04

Base Dissociation Constant (pKb)

-6.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.30

References: we are preparing a list of scientific research reports with 8009-1839 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-1839?
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What is the minimum amount of 8009-1839 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-1839
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-1839
  • 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 8009-1839 available by request