3871-0574 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

3871-0574 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
3871-0574 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3871-0574
ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-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

3871-0574

Molecular Formula

C34H29N3O5S (C34 H29 N3 O5 S)

Compound Name

ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

IUPAC name

ethyl (2Z)-5-(2H-13-benzodioxol-5-yl)-2-[(57-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-2H3H5H-[13]thiazolo[32-a]pyrimidine-6-carboxylate

SMILES

CCOC(C(C(c(cc1)cc2c1OCO2)N1C2=O)=C(C)N=C1S/C2=C\c1c(-c2ccccc2)[nH]c2c1cc(C)cc2C)=O

InChI

InChI=1S/C34H29N3O5S/c1-5-40-33(39)28-20(4)35-34-37(31(28)22-11-12-25-26(15-22)42-17-41-25)32(38)27(43-34)16-24-23-14-18(2)13-19(3)29(23)36-30(24)21-9-7-6-8-10-21/h6-16,31,36H,5,17H2,1-4H3/t31-/m1/s1

InChI Key

MIIAEZBTIXZFRG-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD02954364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.285

Distribution Coefficient, logD

7.285

Water Solubility, LogSw

-5.66

Polar Surface Area

73.481

Acid Dissociation Constant (pKa)

18.12

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

3871-0574 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 3871-0574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3871-0574?
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What is the minimum amount of 3871-0574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3871-0574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3871-0574
  • 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 3871-0574 available by request