3288-0657 Screening compound: ethyl 2-(3-{[(5E)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3288-0657 Screening compound: ethyl 2-(3-{[(5E)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3288-0657 Screening compound: ethyl 2-(3-{[(5E)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3288-0657
ethyl 2-(3-{[(5E)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

3288-0657

Molecular Formula

C28H27N3O4S2 (C28 H27 N3 O4 S2)

Compound Name

ethyl 2-(3-{[(5E)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(3-{[(5E)-46-dioxo-1-phenyl-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(-n2c(C)c(/C=C(\C(NC(N3c4ccccc4)=S)=O)/C3=O)cc2C)sc2c1CCCC2)=O

InChI

InChI=1S/C28H27N3O4S2/c1-4-35-27(34)23-20-12-8-9-13-22(20)37-26(23)30-16(2)14-18(17(30)3)15-21-24(32)29-28(36)31(25(21)33)19-10-6-5-7-11-19/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3,(H,29,32,36)

InChI Key

OCDFFAXRORGSFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01929590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.67

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.745

Distribution Coefficient, logD

4.639

Water Solubility, LogSw

-4.64

Polar Surface Area

64.636

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

-3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 3288-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3288-0657?
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What is the minimum amount of 3288-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3288-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3288-0657
  • 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 3288-0657 available by request