8012-3383 Screening compound: methyl 2-({2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

8012-3383 Screening compound: methyl 2-({2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
8012-3383 Screening compound: methyl 2-({2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-3383
methyl 2-({2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

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

8012-3383

Molecular Formula

C28H27N3O4S2 (C28 H27 N3 O4 S2)

Compound Name

methyl 2-({2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

IUPAC name

methyl 2-[2-({11-ethyl-3-oxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamido]benzoate

SMILES

CCC(CC1)Cc2c1c(C(N(c1ccccc1)C(SCC(Nc(cccc1)c1C(OC)=O)=O)=N1)=O)c1s2

InChI

InChI=1S/C28H27N3O4S2/c1-3-17-13-14-20-22(15-17)37-25-24(20)26(33)31(18-9-5-4-6-10-18)28(30-25)36-16-23(32)29-21-12-8-7-11-19(21)27(34)35-2/h4-12,17H,3,13-16H2,1-2H3,(H,29,32)/t17-/m1/s1

InChI Key

FQBWBXJAYZMWEI-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD00312433

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

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.605

Distribution Coefficient, logD

5.598

Water Solubility, LogSw

-5.60

Polar Surface Area

68.608

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8012-3383 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 8012-3383 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-3383?
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What is the minimum amount of 8012-3383 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-3383
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-3383
  • 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 8012-3383 available by request