2368-1441 Screening compound: ethyl 4-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

2368-1441 Screening compound: ethyl 4-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
2368-1441 Screening compound: ethyl 4-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2368-1441
ethyl 4-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

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

2368-1441

Molecular Formula

C32H27N3O4S (C32 H27 N3 O4 S)

Compound Name

ethyl 4-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

IUPAC name

ethyl 4-{3-[(46-dioxo-13-diphenyl-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}benzoate

SMILES

CCOC(c(cc1)ccc1-n1c(C)c(C=C(C(N(c2ccccc2)C(N2c3ccccc3)=S)=O)C2=O)cc1C)=O

InChI

InChI=1S/C32H27N3O4S/c1-4-39-31(38)23-15-17-27(18-16-23)33-21(2)19-24(22(33)3)20-28-29(36)34(25-11-7-5-8-12-25)32(40)35(30(28)37)26-13-9-6-10-14-26/h5-20H,4H2,1-3H3

InChI Key

DOPGRRDVYWWXLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01611391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.65

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.052

Distribution Coefficient, logD

5.052

Water Solubility, LogSw

-4.74

Polar Surface Area

53.939

Acid Dissociation Constant (pKa)

30.16

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

2368-1441 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 2368-1441 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2368-1441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2368-1441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2368-1441
  • 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 2368-1441 available by request