D103-1596 Screening compound: 5,7-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide

D103-1596 Screening compound: 5,7-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide
D103-1596 Screening compound: 5,7-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D103-1596
5,7-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide

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

D103-1596

Molecular Formula

C26H28N2O5S (C26 H28 N2 O5 S)

Compound Name

5,7-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide

IUPAC name

57-dimethyl-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4567-tetrahydro-1-benzothiophen-2-yl)-4H-chromene-2-carboxamide

SMILES

Cc(cc1C)cc(OC(C(Nc2c(C(NCC3OCCC3)=O)c(CCCC3)c3s2)=O)=C2)c1C2=O

InChI

InChI=1S/C26H28N2O5S/c1-14-10-15(2)22-18(29)12-20(33-19(22)11-14)24(30)28-26-23(17-7-3-4-8-21(17)34-26)25(31)27-13-16-6-5-9-32-16/h10-12,16H,3-9,13H2,1-2H3,(H,27,31)(H,28,30)/t16-/m1/s1

InChI Key

JZBSEUARXCPORB-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD08550676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.473

Distribution Coefficient, logD

2.038

Water Solubility, LogSw

-4.49

Polar Surface Area

77.931

Acid Dissociation Constant (pKa)

4.97

Base Dissociation Constant (pKb)

-3.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

D103-1596 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D103-1596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D103-1596?
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What is the minimum amount of D103-1596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D103-1596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D103-1596
  • 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 D103-1596 available by request