4082-0509 Screening compound: (5E)-5-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

4082-0509 Screening compound: (5E)-5-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
4082-0509 Screening compound: (5E)-5-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4082-0509
(5E)-5-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-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

4082-0509

Molecular Formula

C20H18N4O4S (C20 H18 N4 O4 S)

Compound Name

(5E)-5-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-{[25-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(prop-2-en-1-yl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cc(/C=C(\C(NC(N2CC=C)=S)=O)/C2=O)c(C)n1-c1cc([N+]([O-])=O)ccc1

InChI

InChI=1S/C20H18N4O4S/c1-4-8-22-19(26)17(18(25)21-20(22)29)10-14-9-12(2)23(13(14)3)15-6-5-7-16(11-15)24(27)28/h4-7,9-11H,1,8H2,2-3H3,(H,21,25,29)

InChI Key

DBNJQQROVDVYAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02605318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.698

Distribution Coefficient, logD

2.683

Water Solubility, LogSw

-3.17

Polar Surface Area

77.136

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

-5.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

4082-0509 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 4082-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4082-0509?
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What is the minimum amount of 4082-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4082-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4082-0509
  • 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 4082-0509 available by request