4306-0037 Screening compound: 2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

4306-0037 Screening compound: 2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4306-0037 Screening compound: 2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4306-0037
2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-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

4306-0037

Molecular Formula

C22H19ClN4O3S2 (C22 H19 ClN4 O3 S2)

Compound Name

2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-1-(4-chloro-2-nitrophenyl)-4-[5-methyl-2-(methylsulfanyl)thiophen-3-yl]-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

Cc1cc(C(C2=C3CCCC2=O)C(C#N)=C(N)N3c(ccc(Cl)c2)c2[N+]([O-])=O)c(SC)s1

InChI

InChI=1S/C22H19ClN4O3S2/c1-11-8-13(22(31-2)32-11)19-14(10-24)21(25)26(16-4-3-5-18(28)20(16)19)15-7-6-12(23)9-17(15)27(29)30/h6-9,19H,3-5,25H2,1-2H3/t19-/m0/s1

InChI Key

CXGOISIWZNDEFV-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14709870

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.767

Distribution Coefficient, logD

4.767

Water Solubility, LogSw

-4.87

Polar Surface Area

86.175

Acid Dissociation Constant (pKa)

14.76

Base Dissociation Constant (pKb)

-5.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

4306-0037 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4306-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4306-0037?
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What is the minimum amount of 4306-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4306-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4306-0037
  • 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 4306-0037 available by request