3699-1862 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

3699-1862 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
3699-1862 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-1862
(5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-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

3699-1862

Molecular Formula

C22H17N3O3S (C22 H17 N3 O3 S)

Compound Name

(5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-1-(4-methoxyphenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2cccn2-c2ccccc2)=O)C1=S

InChI

InChI=1S/C22H17N3O3S/c1-28-18-11-9-16(10-12-18)25-21(27)19(20(26)23-22(25)29)14-17-8-5-13-24(17)15-6-3-2-4-7-15/h2-14H,1H3,(H,23,26,29)

InChI Key

APFIIMKDCGFKFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02640874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.487

Distribution Coefficient, logD

3.163

Water Solubility, LogSw

-3.90

Polar Surface Area

50.302

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

3699-1862 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 3699-1862 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1862?
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What is the minimum amount of 3699-1862 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1862
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1862
  • 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 3699-1862 available by request