5510-0996 Screening compound: 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

5510-0996 Screening compound: 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
5510-0996 Screening compound: 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5510-0996
2-[(E)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

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

5510-0996

Molecular Formula

C19H19N3O3S (C19 H19 N3 O3 S)

Compound Name

2-[(E)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

IUPAC name

5-[(1E)-2-(2H-13-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3-trien-3-ol

SMILES

CN(CC1)Cc2c1c(C(O)=NC(/C=C/c(cc1)cc3c1OCO3)N1)c1s2

InChI

InChI=1S/C19H19N3O3S/c1-22-7-6-12-15(9-22)26-19-17(12)18(23)20-16(21-19)5-3-11-2-4-13-14(8-11)25-10-24-13/h2-5,8,16,21H,6-7,9-10H2,1H3,(H,20,23)/t16-/m1/s1

InChI Key

DYSYAESWLVHFPF-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD03802963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.045

Distribution Coefficient, logD

2.668

Water Solubility, LogSw

-3.32

Polar Surface Area

56.346

Acid Dissociation Constant (pKa)

8.50

Base Dissociation Constant (pKb)

7.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

5510-0996 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5510-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5510-0996?
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What is the minimum amount of 5510-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5510-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5510-0996
  • 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 5510-0996 available by request