8015-0458 Screening compound: 9-(5-chloro-2-methoxyphenyl)-2-ethoxy-7,7-dimethyl-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione

8015-0458 Screening compound: 9-(5-chloro-2-methoxyphenyl)-2-ethoxy-7,7-dimethyl-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione
8015-0458 Screening compound: 9-(5-chloro-2-methoxyphenyl)-2-ethoxy-7,7-dimethyl-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-0458
9-(5-chloro-2-methoxyphenyl)-2-ethoxy-7,7-dimethyl-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione

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

8015-0458

Molecular Formula

C23H19ClN2O4S2 (C23 H19 ClN2 O4 S2)

Compound Name

9-(5-chloro-2-methoxyphenyl)-2-ethoxy-7,7-dimethyl-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione

IUPAC name

4-(5-chloro-2-methoxyphenyl)-13-ethoxy-77-dimethyl-3-sulfanylidene-5-thia-48-diazatetracyclo[6.6.1.0^{26}.0^{1115}]pentadeca-1(15)2(6)1113-tetraene-910-dione

SMILES

CCOc(cc1C2=O)cc(C(C3=S)=C(C4(C)C)SN3c(cc(cc3)Cl)c3OC)c1N4C2=O

InChI

InChI=1S/C23H19ClN2O4S2/c1-5-30-12-9-13-17-20(23(2,3)25-18(13)14(10-12)19(27)21(25)28)32-26(22(17)31)15-8-11(24)6-7-16(15)29-4/h6-10H,5H2,1-4H3

InChI Key

QTCWBXXKRJSSLV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03855011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.756

Distribution Coefficient, logD

4.755

Water Solubility, LogSw

-4.86

Polar Surface Area

47.227

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-5.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

8015-0458 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8015-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-0458?
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What is the minimum amount of 8015-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-0458
  • 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 8015-0458 available by request