3699-1036 Screening compound: (5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

3699-1036 Screening compound: (5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
3699-1036 Screening compound: (5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-1036
(5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-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

3699-1036

Molecular Formula

C23H18ClN3O3S (C23 H18 ClN3 O3 S)

Compound Name

(5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(4-ethoxyphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

CCOc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2cccn2-c(cc2)ccc2Cl)=O)C1=S

InChI

InChI=1S/C23H18ClN3O3S/c1-2-30-19-11-9-17(10-12-19)27-22(29)20(21(28)25-23(27)31)14-18-4-3-13-26(18)16-7-5-15(24)6-8-16/h3-14H,2H2,1H3,(H,25,28,31)

InChI Key

NDIDJYXJNALHID-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.93

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.590

Distribution Coefficient, logD

4.266

Water Solubility, LogSw

-4.71

Polar Surface Area

49.881

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-3.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

3699-1036 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3699-1036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1036?
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What is the minimum amount of 3699-1036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1036
  • 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 3699-1036 available by request