3681-1151 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate

3681-1151 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate
3681-1151 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1151
4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate

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

3681-1151

Molecular Formula

C20H15ClN2O5S (C20 H15 ClN2 O5 S)

Compound Name

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate

IUPAC name

4-[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate

SMILES

CCOc(cc(C=C(C(NC(N1)=S)=O)C1=O)cc1)c1OC(c(cc1)ccc1Cl)=O

InChI

InChI=1S/C20H15ClN2O5S/c1-2-27-16-10-11(9-14-17(24)22-20(29)23-18(14)25)3-8-15(16)28-19(26)12-4-6-13(21)7-5-12/h3-10H,2H2,1H3,(H2,22,23,24,25,29)

InChI Key

SHEUQOSHZYTUPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.87

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.780

Distribution Coefficient, logD

3.354

Water Solubility, LogSw

-4.70

Polar Surface Area

77.301

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

References: we are preparing a list of scientific research reports with 3681-1151 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3681-1151 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1151
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1151
  • 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 3681-1151 available by request