8012-8640 Screening compound: ethyl 2-{[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

8012-8640 Screening compound: ethyl 2-{[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
8012-8640 Screening compound: ethyl 2-{[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8640
ethyl 2-{[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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

8012-8640

Molecular Formula

C22H29NO5S (C22 H29 NO5 S)

Compound Name

ethyl 2-{[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C2)C3(CCCCC3)OC2=O)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C22H29NO5S/c1-2-27-21(26)18-14-9-5-3-6-10-16(14)29-20(18)23-19(25)15-13-17(24)28-22(15)11-7-4-8-12-22/h15H,2-13H2,1H3,(H,23,25)/t15-/m1/s1

InChI Key

OYPJVRNSQJPEPE-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03270417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

0.875

Water Solubility, LogSw

-4.22

Polar Surface Area

64.441

Acid Dissociation Constant (pKa)

4.09

Base Dissociation Constant (pKb)

-6.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.18

8012-8640 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8012-8640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8640?
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What is the minimum amount of 8012-8640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8640
  • 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 8012-8640 available by request