5627-0082 Screening compound: 2-{[6-isopropyl-3-(4-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(2-methoxyphenyl)acetamide

5627-0082 Screening compound: 2-{[6-isopropyl-3-(4-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(2-methoxyphenyl)acetamide
5627-0082 Screening compound: 2-{[6-isopropyl-3-(4-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(2-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5627-0082
2-{[6-isopropyl-3-(4-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(2-methoxyphenyl)acetamide

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

5627-0082

Molecular Formula

C28H29N3O4S2 (C28 H29 N3 O4 S2)

Compound Name

2-{[6-isopropyl-3-(4-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(2-methoxyphenyl)acetamide

IUPAC name

N-(2-methoxyphenyl)-2-{[4-(4-methylphenyl)-3-oxo-12-(propan-2-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetamide

SMILES

CC(C)C(C1)OCc2c1c(C(N(c1ccc(C)cc1)C(SCC(Nc(cccc1)c1OC)=O)=N1)=O)c1s2

InChI

InChI=1S/C28H29N3O4S2/c1-16(2)22-13-19-23(14-35-22)37-26-25(19)27(33)31(18-11-9-17(3)10-12-18)28(30-26)36-15-24(32)29-20-7-5-6-8-21(20)34-4/h5-12,16,22H,13-15H2,1-4H3,(H,29,32)/t22-/m1/s1

InChI Key

ZNGWXWVAUILGHE-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02997624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.69

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.516

Distribution Coefficient, logD

5.516

Water Solubility, LogSw

-5.47

Polar Surface Area

63.416

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

5627-0082 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 5627-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0082?
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What is the minimum amount of 5627-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0082
  • 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 5627-0082 available by request