2188-1010 Screening compound: 7,7-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2188-1010 Screening compound: 7,7-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2188-1010 Screening compound: 7,7-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1010
7,7-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

2188-1010

Molecular Formula

C19H19N3O3S (C19 H19 N3 O3 S)

Compound Name

7,7-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

77-dimethyl-2-(methylsulfanyl)-4-(2-nitrophenyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(NC(SC)=C(C2c(cccc3)c3[N+]([O-])=O)C#N)=C2C1=O

InChI

InChI=1S/C19H19N3O3S/c1-19(2)8-13-17(15(23)9-19)16(12(10-20)18(21-13)26-3)11-6-4-5-7-14(11)22(24)25/h4-7,16,21H,8-9H2,1-3H3/t16-/m0/s1

InChI Key

CMLSVZFYOHCKBT-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02084342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.590

Distribution Coefficient, logD

-0.001

Water Solubility, LogSw

-3.93

Polar Surface Area

73.750

Acid Dissociation Constant (pKa)

3.81

Base Dissociation Constant (pKb)

-3.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

2188-1010 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 2188-1010 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2188-1010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1010
  • 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 2188-1010 available by request